Manual

About

FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: R5LZ8

Calculation Name: 3V10-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V10

Chain ID: A

ChEMBL ID:

UniProt ID: Q83VG5

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 318
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -4358808.757419
FMO2-HF: Nuclear repulsion 4234461.769885
FMO2-HF: Total energy -124346.987534
FMO2-MP2: Total energy -124708.96768


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:30:DAL)


Summations of interaction energy for fragment #1(A:30:DAL)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-13.831-8.8556.529-4.984-6.52-0.038
Interaction energy analysis for fragmet #1(A:30:DAL)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
3A32ASP-1-0.752-0.8403.867-2.232-0.923-0.010-0.582-0.7170.001
4A33TYR0-0.085-0.0765.3230.7220.7220.0000.0000.0000.000
5A34THR00.026-0.0149.3890.1850.1850.0000.0000.0000.000
6A35ASN0-0.042-0.02611.9810.1400.1400.0000.0000.0000.000
7A36GLU-1-0.810-0.85410.670-0.406-0.4060.0000.0000.0000.000
8A37ALA0-0.0120.00213.8160.0040.0040.0000.0000.0000.000
9A38ILE0-0.010-0.00410.9220.0260.0260.0000.0000.0000.000
10A39PHE0-0.0030.00012.7160.0160.0160.0000.0000.0000.000
11A40THR0-0.039-0.02417.3510.0310.0310.0000.0000.0000.000
12A41GLN0-0.031-0.02020.6450.0240.0240.0000.0000.0000.000
13A42PHE00.0270.00921.063-0.029-0.0290.0000.0000.0000.000
14A43ASP-1-0.831-0.86323.047-0.130-0.1300.0000.0000.0000.000
15A44VAL00.0100.01725.134-0.012-0.0120.0000.0000.0000.000
16A45ASN0-0.062-0.03527.4200.0230.0230.0000.0000.0000.000
17A46PRO00.0790.03429.729-0.005-0.0050.0000.0000.0000.000
18A47LYS10.8430.90130.5050.1320.1320.0000.0000.0000.000
19A48GLY00.0020.00234.3800.0050.0050.0000.0000.0000.000
20A49LEU0-0.028-0.01035.873-0.003-0.0030.0000.0000.0000.000
21A50ILE00.0250.00932.0300.0030.0030.0000.0000.0000.000
22A51ASN00.0150.00536.2140.0010.0010.0000.0000.0000.000
23A52ASN00.0250.01437.5510.0010.0010.0000.0000.0000.000
24A53PRO00.0420.02233.347-0.003-0.0030.0000.0000.0000.000
25A54SER0-0.041-0.02533.738-0.004-0.0040.0000.0000.0000.000
26A55GLN00.0280.01834.210-0.005-0.0050.0000.0000.0000.000
27A56PRO0-0.011-0.00228.6460.0000.0000.0000.0000.0000.000
28A57ILE0-0.0260.00327.5570.0050.0050.0000.0000.0000.000
29A58GLU-1-0.896-0.93526.143-0.164-0.1640.0000.0000.0000.000
30A59PHE0-0.010-0.02522.1650.0070.0070.0000.0000.0000.000
31A60ASN0-0.036-0.01922.489-0.017-0.0170.0000.0000.0000.000
32A61LEU00.0120.00216.0600.0030.0030.0000.0000.0000.000
33A62ALA00.0090.00918.803-0.011-0.0110.0000.0000.0000.000
34A63PHE00.0170.00813.046-0.019-0.0190.0000.0000.0000.000
35A64SER00.011-0.00115.5960.0420.0420.0000.0000.0000.000
36A65ASP-1-0.722-0.82613.134-0.381-0.3810.0000.0000.0000.000
37A66MET0-0.057-0.02214.1530.0510.0510.0000.0000.0000.000
38A67ASN00.026-0.00713.164-0.007-0.0070.0000.0000.0000.000
39A68ASN0-0.005-0.00616.1230.0530.0530.0000.0000.0000.000
40A69GLY0-0.0100.00219.1970.0260.0260.0000.0000.0000.000
41A70GLN0-0.056-0.02816.9290.0310.0310.0000.0000.0000.000
42A71LYS10.8210.89116.0640.2270.2270.0000.0000.0000.000
43A72VAL0-0.0060.01210.7060.0220.0220.0000.0000.0000.000
44A73LYS10.7440.83910.3500.3650.3650.0000.0000.0000.000
45A74PHE00.0490.0537.2900.1100.1100.0000.0000.0000.000
46A75LYS10.8500.9184.0940.5330.661-0.001-0.013-0.1130.000
47A76PRO00.0290.0204.971-0.526-0.454-0.001-0.010-0.0610.000
48A77GLY00.0450.0312.753-0.7760.2680.170-0.482-0.732-0.001
49A78ASP-1-0.858-0.9212.284-9.978-7.8616.261-4.171-4.207-0.037
50A79PHE0-0.020-0.0062.7751.2001.5060.1100.274-0.690-0.001
51A80PHE0-0.009-0.0195.9440.2180.2180.0000.0000.0000.000
52A81ASP-1-0.855-0.9119.155-0.688-0.6880.0000.0000.0000.000
53A82LEU0-0.016-0.00711.7370.0460.0460.0000.0000.0000.000
54A83THR0-0.024-0.02415.5240.0190.0190.0000.0000.0000.000
55A84LEU0-0.024-0.00718.0630.0120.0120.0000.0000.0000.000
56A85PRO0-0.036-0.01021.4810.0100.0100.0000.0000.0000.000
57A86SER00.012-0.01124.2190.0010.0010.0000.0000.0000.000
58A87ASN00.0170.00526.6700.0040.0040.0000.0000.0000.000
59A88ASP-1-0.901-0.95229.586-0.050-0.0500.0000.0000.0000.000
60A89GLU-1-0.842-0.88231.882-0.045-0.0450.0000.0000.0000.000
61A90VAL0-0.009-0.00130.320-0.001-0.0010.0000.0000.0000.000
62A91SER0-0.002-0.01126.273-0.002-0.0020.0000.0000.0000.000
63A92LEU0-0.0180.01225.1010.0030.0030.0000.0000.0000.000
64A93ARG10.8560.92422.9470.0970.0970.0000.0000.0000.000
65A94SER00.0490.01820.8240.0060.0060.0000.0000.0000.000
66A95LEU0-0.0160.00322.8750.0130.0130.0000.0000.0000.000
67A96ARG10.8430.93820.3060.2240.2240.0000.0000.0000.000
68A97ALA00.0570.03222.5360.0010.0010.0000.0000.0000.000
69A98MET00.0060.00318.575-0.019-0.0190.0000.0000.0000.000
70A99GLY00.0200.01816.3900.0220.0220.0000.0000.0000.000
71A100SER0-0.060-0.04316.841-0.011-0.0110.0000.0000.0000.000
72A101LYS10.8550.92913.5420.2920.2920.0000.0000.0000.000
73A102MET0-0.028-0.00616.2190.0590.0590.0000.0000.0000.000
74A103PRO00.0010.02315.680-0.052-0.0520.0000.0000.0000.000
75A104VAL00.0170.00514.2810.0360.0360.0000.0000.0000.000
76A105LEU0-0.021-0.01015.602-0.028-0.0280.0000.0000.0000.000
77A106ALA00.0420.02717.175-0.013-0.0130.0000.0000.0000.000
78A107LYS10.8170.88319.0930.1970.1970.0000.0000.0000.000
79A108ASP-1-0.758-0.86821.759-0.153-0.1530.0000.0000.0000.000
80A109LYS10.8470.90024.4310.1420.1420.0000.0000.0000.000
81A110ASN0-0.084-0.04427.1380.0070.0070.0000.0000.0000.000
82A111GLY0-0.0020.00227.8280.0050.0050.0000.0000.0000.000
83A112LYS10.7940.87421.9180.1540.1540.0000.0000.0000.000
84A113GLU-1-0.833-0.89822.249-0.191-0.1910.0000.0000.0000.000
85A114ILE0-0.027-0.00916.9010.0160.0160.0000.0000.0000.000
86A115THR00.0270.00214.2420.0010.0010.0000.0000.0000.000
87A116LEU00.0310.02512.652-0.026-0.0260.0000.0000.0000.000
88A117GLY00.0460.01910.827-0.134-0.1340.0000.0000.0000.000
89A118GLU-1-0.918-0.94210.950-0.336-0.3360.0000.0000.0000.000
90A119LEU00.0170.01711.421-0.108-0.1080.0000.0000.0000.000
91A120THR00.006-0.01211.7810.1130.1130.0000.0000.0000.000
92A121PHE0-0.018-0.01313.855-0.020-0.0200.0000.0000.0000.000
93A122ASN0-0.024-0.02613.6260.0600.0600.0000.0000.0000.000
94A123GLY00.0640.03517.5410.0140.0140.0000.0000.0000.000
95A124SER00.007-0.00920.686-0.009-0.0090.0000.0000.0000.000
96A125HIS00.0000.01615.111-0.031-0.0310.0000.0000.0000.000
97A126ILE0-0.038-0.02615.1030.0200.0200.0000.0000.0000.000
98A127HIS0-0.006-0.0056.754-0.230-0.2300.0000.0000.0000.000
99A128PHE0-0.013-0.0179.5850.1300.1300.0000.0000.0000.000
100A129GLU-1-0.872-0.9345.026-1.977-1.9770.0000.0000.0000.000
101A130PHE0-0.002-0.0156.3590.4840.4840.0000.0000.0000.000
102A131MET0-0.0070.0006.975-0.123-0.1230.0000.0000.0000.000
103A132GLU-1-0.865-0.9549.631-0.288-0.2880.0000.0000.0000.000
104A133ASP-1-0.846-0.94110.825-0.239-0.2390.0000.0000.0000.000
105A134VAL0-0.027-0.0147.8490.0600.0600.0000.0000.0000.000
106A135LEU0-0.086-0.0438.9050.0480.0480.0000.0000.0000.000
107A136GLN0-0.089-0.03812.2980.0720.0720.0000.0000.0000.000
108A137LEU0-0.030-0.00414.6450.0300.0300.0000.0000.0000.000
109A138GLU-1-0.864-0.90215.029-0.165-0.1650.0000.0000.0000.000
110A139ASN0-0.063-0.05016.690-0.014-0.0140.0000.0000.0000.000
111A140VAL00.0130.02412.2420.0160.0160.0000.0000.0000.000
112A141THR0-0.039-0.02915.3140.0020.0020.0000.0000.0000.000
113A142GLY00.0520.01816.355-0.013-0.0130.0000.0000.0000.000
114A143THR0-0.069-0.02717.3010.0240.0240.0000.0000.0000.000
115A144ILE00.0030.00014.672-0.011-0.0110.0000.0000.0000.000
116A145ASN0-0.030-0.01719.3740.0160.0160.0000.0000.0000.000
117A146LEU00.0220.01918.8190.0090.0090.0000.0000.0000.000
118A147LYS10.8220.91621.5630.1910.1910.0000.0000.0000.000
119A148SER0-0.043-0.04823.577-0.007-0.0070.0000.0000.0000.000
120A149VAL00.0320.02125.5440.0090.0090.0000.0000.0000.000
121A150TYR0-0.003-0.00827.441-0.007-0.0070.0000.0000.0000.000
122A151ASP-1-0.819-0.88328.806-0.084-0.0840.0000.0000.0000.000
123A152ASN00.072-0.00931.3610.0000.0000.0000.0000.0000.000
124A153ALA0-0.0150.00334.3600.0030.0030.0000.0000.0000.000
125A154TYR0-0.067-0.03436.1630.0050.0050.0000.0000.0000.000
126A155ARG10.8180.88337.3750.0470.0470.0000.0000.0000.000
127A156GLY00.0430.04042.4910.0020.0020.0000.0000.0000.000
128A157GLU-1-0.896-0.95644.805-0.031-0.0310.0000.0000.0000.000
129A158ASP-1-0.946-0.96246.401-0.034-0.0340.0000.0000.0000.000
130A159ASP-1-0.865-0.92644.434-0.047-0.0470.0000.0000.0000.000
131A160LYS10.8020.89738.2660.0480.0480.0000.0000.0000.000
132A161ILE0-0.036-0.02637.138-0.003-0.0030.0000.0000.0000.000
133A162ALA00.0080.01533.2520.0020.0020.0000.0000.0000.000
134A163GLU-1-0.950-0.97633.371-0.075-0.0750.0000.0000.0000.000
135A164LEU0-0.046-0.03028.0210.0010.0010.0000.0000.0000.000
136A165PRO00.0220.01327.903-0.011-0.0110.0000.0000.0000.000
137A166THR0-0.011-0.01822.772-0.007-0.0070.0000.0000.0000.000
138A167ASN00.0420.00921.3160.0110.0110.0000.0000.0000.000
139A168LEU00.0050.00918.198-0.029-0.0290.0000.0000.0000.000
140A169GLY00.0160.01617.492-0.029-0.0290.0000.0000.0000.000
141A170LEU0-0.0040.01114.583-0.014-0.0140.0000.0000.0000.000
142A171GLY0-0.001-0.00517.0650.0330.0330.0000.0000.0000.000
143A172SER0-0.099-0.06016.3240.0340.0340.0000.0000.0000.000
144A173LEU0-0.026-0.00819.0730.0160.0160.0000.0000.0000.000
145A174ASP-1-0.895-0.94621.577-0.138-0.1380.0000.0000.0000.000
146A175LYS10.8030.90123.9880.1250.1250.0000.0000.0000.000
147A176GLN00.0250.01626.1250.0140.0140.0000.0000.0000.000
148A177MET0-0.041-0.02328.088-0.004-0.0040.0000.0000.0000.000
149A178ILE00.0260.01626.630-0.004-0.0040.0000.0000.0000.000
150A179THR0-0.013-0.01131.1060.0050.0050.0000.0000.0000.000
151A180ILE00.0180.02230.6100.0000.0000.0000.0000.0000.000
152A181SER00.0060.00334.7990.0050.0050.0000.0000.0000.000
153A182GLN0-0.101-0.07836.365-0.002-0.0020.0000.0000.0000.000
154A183PRO0-0.012-0.00539.1920.0020.0020.0000.0000.0000.000
155A184GLY00.0330.02742.7090.0000.0000.0000.0000.0000.000
156A185THR0-0.068-0.03144.847-0.001-0.0010.0000.0000.0000.000
157A186PRO0-0.008-0.01547.1360.0020.0020.0000.0000.0000.000
158A187THR0-0.009-0.00650.8900.0000.0000.0000.0000.0000.000
159A188GLY0-0.044-0.02552.0660.0020.0020.0000.0000.0000.000
160A189VAL0-0.047-0.03049.776-0.001-0.0010.0000.0000.0000.000
161A190GLU-1-0.890-0.93552.043-0.027-0.0270.0000.0000.0000.000
162A191PRO00.0110.01853.045-0.002-0.0020.0000.0000.0000.000
163A192SER0-0.001-0.00351.9190.0000.0000.0000.0000.0000.000
164A193PRO00.0110.00053.9640.0010.0010.0000.0000.0000.000
165A194ILE0-0.058-0.02053.0900.0010.0010.0000.0000.0000.000
166A195PHE00.0340.00455.110-0.001-0.0010.0000.0000.0000.000
167A196TYR00.000-0.03550.9070.0000.0000.0000.0000.0000.000
168A197TRP00.0120.00847.0060.0010.0010.0000.0000.0000.000
169A198LYS10.7630.89545.6360.0540.0540.0000.0000.0000.000
170A199THR0-0.007-0.01442.4270.0000.0000.0000.0000.0000.000
171A200GLY00.0480.01440.4230.0020.0020.0000.0000.0000.000
172A201THR0-0.053-0.03535.167-0.002-0.0020.0000.0000.0000.000
173A202PHE00.025-0.00230.4780.0010.0010.0000.0000.0000.000
174A203SER00.0300.00132.5200.0000.0000.0000.0000.0000.000
175A204THR0-0.050-0.04428.359-0.008-0.0080.0000.0000.0000.000
176A205GLU-1-0.915-0.92129.077-0.073-0.0730.0000.0000.0000.000
177A206VAL0-0.035-0.01730.020-0.001-0.0010.0000.0000.0000.000
178A207HIS00.014-0.00424.7820.0040.0040.0000.0000.0000.000
179A208GLY00.002-0.01328.119-0.004-0.0040.0000.0000.0000.000
180A209ASP-1-0.752-0.83930.583-0.079-0.0790.0000.0000.0000.000
181A210MET0-0.061-0.02233.244-0.006-0.0060.0000.0000.0000.000
182A211ASN00.0160.01135.9980.0000.0000.0000.0000.0000.000
183A212TRP0-0.014-0.03538.668-0.002-0.0020.0000.0000.0000.000
184A213TRP00.0130.00938.7480.0020.0020.0000.0000.0000.000
185A214LEU0-0.049-0.02845.346-0.001-0.0010.0000.0000.0000.000
186A215ASN0-0.012-0.01546.7350.0020.0020.0000.0000.0000.000
187A216ILE00.006-0.00550.6390.0010.0010.0000.0000.0000.000
188A217ASN00.0300.01254.3160.0010.0010.0000.0000.0000.000
189A218SER00.0270.04053.0660.0010.0010.0000.0000.0000.000
190A219PRO0-0.042-0.01355.3290.0010.0010.0000.0000.0000.000
191A220LYS10.7710.90055.8920.0300.0300.0000.0000.0000.000
192A221GLU-1-0.734-0.87160.666-0.027-0.0270.0000.0000.0000.000
193A222ALA0-0.057-0.04963.2140.0000.0000.0000.0000.0000.000
194A223VAL0-0.0050.00062.4200.0010.0010.0000.0000.0000.000
195A224GLN0-0.017-0.00965.7420.0010.0010.0000.0000.0000.000
196A225SER0-0.072-0.04865.6200.0010.0010.0000.0000.0000.000
197A226ASP-1-0.833-0.90664.315-0.024-0.0240.0000.0000.0000.000
198A227VAL00.0130.02058.6760.0000.0000.0000.0000.0000.000
199A228LYS10.9110.95658.9800.0320.0320.0000.0000.0000.000
200A229VAL00.0390.01252.8970.0000.0000.0000.0000.0000.000
201A230ILE0-0.021-0.01253.9590.0010.0010.0000.0000.0000.000
202A231ASP-1-0.704-0.82647.525-0.053-0.0530.0000.0000.0000.000
203A232THR0-0.051-0.02947.9840.0010.0010.0000.0000.0000.000
204A233ILE00.0230.03542.396-0.002-0.0020.0000.0000.0000.000
205A234GLY00.0110.00543.7640.0010.0010.0000.0000.0000.000
206A235GLU-1-0.843-0.92041.346-0.077-0.0770.0000.0000.0000.000
207A236GLY00.021-0.00337.857-0.002-0.0020.0000.0000.0000.000
208A237HIS0-0.0370.00036.970-0.006-0.0060.0000.0000.0000.000
209A238LYS10.8820.93638.8600.0690.0690.0000.0000.0000.000
210A239LEU00.0680.04140.173-0.003-0.0030.0000.0000.0000.000
211A240VAL0-0.062-0.01237.729-0.001-0.0010.0000.0000.0000.000
212A241ASP-1-0.880-0.94240.791-0.042-0.0420.0000.0000.0000.000
213A242GLY0-0.026-0.01742.612-0.001-0.0010.0000.0000.0000.000
214A243SER0-0.039-0.02741.3680.0010.0010.0000.0000.0000.000
215A244ILE0-0.037-0.01343.2380.0000.0000.0000.0000.0000.000
216A245MET0-0.0020.01944.8310.0040.0040.0000.0000.0000.000
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