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: J2M89

Calculation Name: 2I00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I00

Chain ID: A

ChEMBL ID:

UniProt ID: Q831Y9

Base Structure: X-ray

Registration Date: 2023-09-26

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 397
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -7420570.961351
FMO2-HF: Nuclear repulsion 7257492.442898
FMO2-HF: Total energy -163078.518453
FMO2-MP2: Total energy -163559.507703


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:10:LEU)


Summations of interaction energy for fragment #1(A:10:LEU)
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.
-9.31-0.9878.648-5.083-11.886-0.032
Interaction energy analysis for fragmet #1(A:10:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.000
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].
3A12LEU00.0030.0063.876-1.5591.292-0.016-1.610-1.2240.004
4A13LYS10.7900.8956.2061.3051.3050.0000.0000.0000.000
5A14PRO00.0510.0119.4220.0780.0780.0000.0000.0000.000
6A15VAL0-0.048-0.01111.044-0.079-0.0790.0000.0000.0000.000
7A16GLU-1-0.855-0.92913.284-0.445-0.4450.0000.0000.0000.000
8A17GLU-1-0.934-0.97416.409-0.137-0.1370.0000.0000.0000.000
9A18GLU-1-0.927-0.96214.598-0.304-0.3040.0000.0000.0000.000
10A19HIS0-0.052-0.04512.4070.0060.0060.0000.0000.0000.000
11A20ILE00.0400.03414.5880.0340.0340.0000.0000.0000.000
12A21ASP-1-0.754-0.86517.232-0.004-0.0040.0000.0000.0000.000
13A22GLN0-0.042-0.01710.5400.0850.0850.0000.0000.0000.000
14A23PHE00.0370.02513.5840.0430.0430.0000.0000.0000.000
15A24ASN0-0.023-0.02914.5160.0220.0220.0000.0000.0000.000
16A25GLU-1-0.802-0.87414.3250.1910.1910.0000.0000.0000.000
17A26LEU0-0.0130.0269.9250.0270.0270.0000.0000.0000.000
18A27LEU00.0450.00613.9200.0160.0160.0000.0000.0000.000
19A28SER0-0.093-0.04817.0070.0120.0120.0000.0000.0000.000
20A29TYR0-0.043-0.02915.6260.0030.0030.0000.0000.0000.000
21A30VAL0-0.034-0.00414.1770.0140.0140.0000.0000.0000.000
22A31PHE00.007-0.00717.515-0.011-0.0110.0000.0000.0000.000
23A32GLN0-0.036-0.01720.824-0.001-0.0010.0000.0000.0000.000
24A33VAL0-0.0100.00723.254-0.004-0.0040.0000.0000.0000.000
25A34THR0-0.046-0.03826.2650.0110.0110.0000.0000.0000.000
26A35GLU-1-0.913-0.97728.5850.0640.0640.0000.0000.0000.000
27A36ALA0-0.0080.00131.320-0.004-0.0040.0000.0000.0000.000
28A37ASP-1-0.785-0.88130.3000.0270.0270.0000.0000.0000.000
29A38ILE0-0.076-0.03527.347-0.004-0.0040.0000.0000.0000.000
30A39GLU-1-0.957-0.95831.3340.0290.0290.0000.0000.0000.000
31A40GLU-1-0.799-0.89534.9580.0060.0060.0000.0000.0000.000
32A41SER0-0.070-0.03532.024-0.004-0.0040.0000.0000.0000.000
33A42GLY00.0290.02034.237-0.004-0.0040.0000.0000.0000.000
34A43PHE0-0.087-0.05530.0950.0000.0000.0000.0000.0000.000
35A44GLU-1-0.889-0.93331.2290.0470.0470.0000.0000.0000.000
36A45ASN00.005-0.00826.7860.0070.0070.0000.0000.0000.000
37A46LYS10.9600.95721.778-0.091-0.0910.0000.0000.0000.000
38A47ARG10.8050.88518.510-0.114-0.1140.0000.0000.0000.000
39A48ALA0-0.008-0.00124.050-0.010-0.0100.0000.0000.0000.000
40A49PHE00.0670.04525.503-0.009-0.0090.0000.0000.0000.000
41A50ILE0-0.028-0.00419.949-0.008-0.0080.0000.0000.0000.000
42A51LYS10.8060.89921.9290.0120.0120.0000.0000.0000.000
43A52SER0-0.045-0.03224.675-0.011-0.0110.0000.0000.0000.000
44A53LYS10.8330.91523.8070.0210.0210.0000.0000.0000.000
45A54GLN00.0140.01521.9120.0000.0000.0000.0000.0000.000
46A55PRO00.0490.00623.603-0.014-0.0140.0000.0000.0000.000
47A56ILE0-0.0170.00823.620-0.008-0.0080.0000.0000.0000.000
48A57LEU0-0.053-0.01218.116-0.012-0.0120.0000.0000.0000.000
49A58GLU-1-0.913-0.95220.998-0.133-0.1330.0000.0000.0000.000
50A59LEU0-0.0040.00723.098-0.009-0.0090.0000.0000.0000.000
51A60SER0-0.102-0.06420.2450.0020.0020.0000.0000.0000.000
52A61LYS10.7520.87118.3710.2320.2320.0000.0000.0000.000
53A62VAL00.014-0.00414.4410.0240.0240.0000.0000.0000.000
54A63PHE00.0050.00011.236-0.054-0.0540.0000.0000.0000.000
55A64GLY00.0660.0038.8530.1510.1510.0000.0000.0000.000
56A65TRP0-0.053-0.0172.342-1.709-0.2881.251-0.665-2.007-0.004
57A66PHE00.016-0.0063.8140.1490.5800.001-0.095-0.3370.000
58A67HIS00.0100.0022.258-4.470-0.7075.044-3.957-4.849-0.029
59A68GLU-1-0.818-0.9003.076-0.560-1.9980.1691.769-0.500-0.001
60A69ASN0-0.039-0.0215.1710.1100.132-0.001-0.001-0.0200.000
61A70GLN0-0.0010.0086.4220.1080.1080.0000.0000.0000.000
62A71LEU00.0180.0105.758-0.019-0.0190.0000.0000.0000.000
63A72ILE0-0.047-0.0312.394-0.239-0.1071.688-0.286-1.534-0.001
64A73SER0-0.046-0.0516.2250.0870.0870.0000.0000.0000.000
65A74GLN00.0310.0097.771-0.189-0.1890.0000.0000.0000.000
66A75ILE0-0.014-0.02210.8440.0690.0690.0000.0000.0000.000
67A76ALA00.0420.03914.026-0.047-0.0470.0000.0000.0000.000
68A77ILE0-0.039-0.02517.3990.0240.0240.0000.0000.0000.000
69A78TYR00.1080.05820.323-0.006-0.0060.0000.0000.0000.000
70A79PRO0-0.0330.00123.6370.0080.0080.0000.0000.0000.000
71A80CYS0-0.024-0.00926.2830.0120.0120.0000.0000.0000.000
72A81GLU-1-0.774-0.89429.562-0.074-0.0740.0000.0000.0000.000
73A82VAL0-0.018-0.00931.1490.0050.0050.0000.0000.0000.000
74A83ASN0-0.024-0.01034.102-0.003-0.0030.0000.0000.0000.000
75A84ILE0-0.018-0.01333.0570.0010.0010.0000.0000.0000.000
76A85HIS0-0.006-0.02337.1990.0000.0000.0000.0000.0000.000
77A86GLY00.0180.01940.6210.0010.0010.0000.0000.0000.000
78A87ALA0-0.037-0.00538.811-0.001-0.0010.0000.0000.0000.000
79A88LEU0-0.024-0.01337.3420.0010.0010.0000.0000.0000.000
80A89TYR0-0.018-0.01932.246-0.004-0.0040.0000.0000.0000.000
81A90LYS10.8850.94629.2420.1290.1290.0000.0000.0000.000
82A91MET0-0.065-0.01727.293-0.005-0.0050.0000.0000.0000.000
83A92GLY00.0910.03423.922-0.005-0.0050.0000.0000.0000.000
84A93GLY00.0380.00723.7400.0060.0060.0000.0000.0000.000
85A94VAL0-0.054-0.01317.904-0.008-0.0080.0000.0000.0000.000
86A95THR00.003-0.01919.3290.0270.0270.0000.0000.0000.000
87A96GLY00.007-0.01217.876-0.019-0.0190.0000.0000.0000.000
88A97VAL0-0.028-0.00314.471-0.001-0.0010.0000.0000.0000.000
89A98GLY00.0740.03412.8200.0260.0260.0000.0000.0000.000
90A99THR0-0.079-0.0387.488-0.045-0.0450.0000.0000.0000.000
91A100TYR0-0.0060.0158.664-0.009-0.0090.0000.0000.0000.000
92A101PRO00.027-0.0019.6630.0900.0900.0000.0000.0000.000
93A102GLU-1-0.901-0.9568.5190.6380.6380.0000.0000.0000.000
94A103TYR0-0.015-0.0213.409-0.1790.2630.012-0.073-0.3810.000
95A104ALA00.0020.0046.768-0.025-0.0250.0000.0000.0000.000
96A105ASN0-0.059-0.0299.076-0.142-0.1420.0000.0000.0000.000
97A106HIS0-0.021-0.0124.658-0.277-0.148-0.001-0.006-0.1220.000
98A107GLY00.0160.0135.979-0.010-0.0100.0000.0000.0000.000
99A108LEU00.0330.0192.789-0.770-0.2000.501-0.159-0.912-0.001
100A109MET00.0430.0276.407-0.205-0.2050.0000.0000.0000.000
101A110LYS10.7880.8799.8460.2230.2230.0000.0000.0000.000
102A111ASP-1-0.816-0.9108.546-0.399-0.3990.0000.0000.0000.000
103A112LEU0-0.0220.0328.222-0.073-0.0730.0000.0000.0000.000
104A113ILE0-0.012-0.01511.1530.0150.0150.0000.0000.0000.000
105A114GLN0-0.054-0.02313.2180.0350.0350.0000.0000.0000.000
106A115THR00.0490.01611.747-0.019-0.0190.0000.0000.0000.000
107A116ALA00.0010.00414.3710.0230.0230.0000.0000.0000.000
108A117LEU0-0.037-0.01616.8040.0290.0290.0000.0000.0000.000
109A118GLU-1-0.825-0.91915.937-0.354-0.3540.0000.0000.0000.000
110A119GLU-1-0.878-0.92317.714-0.318-0.3180.0000.0000.0000.000
111A120MET0-0.0170.00019.7260.0290.0290.0000.0000.0000.000
112A121ARG10.8810.94922.3480.1980.1980.0000.0000.0000.000
113A122GLN0-0.041-0.01319.4950.0120.0120.0000.0000.0000.000
114A123ASP-1-0.827-0.90323.210-0.197-0.1970.0000.0000.0000.000
115A124LYS10.7680.88225.6330.1780.1780.0000.0000.0000.000
116A125GLN00.0200.01824.0830.0140.0140.0000.0000.0000.000
117A126TRP00.0390.00526.349-0.009-0.0090.0000.0000.0000.000
118A127ILE00.0140.01627.6840.0050.0050.0000.0000.0000.000
119A128SER00.003-0.00522.811-0.006-0.0060.0000.0000.0000.000
120A129TYR00.019-0.02524.9750.0080.0080.0000.0000.0000.000
121A130LEU0-0.041-0.02519.166-0.008-0.0080.0000.0000.0000.000
122A131PHE00.1040.06823.4590.0080.0080.0000.0000.0000.000
123A132PRO0-0.013-0.00822.6000.0040.0040.0000.0000.0000.000
124A133TYR0-0.0150.01118.2960.0150.0150.0000.0000.0000.000
125A134ASN0-0.019-0.03618.9620.0100.0100.0000.0000.0000.000
126A135ILE00.0940.04320.797-0.005-0.0050.0000.0000.0000.000
127A136PRO0-0.046-0.02921.618-0.007-0.0070.0000.0000.0000.000
128A137TYR0-0.040-0.02313.2720.0090.0090.0000.0000.0000.000
129A138TYR00.1120.04015.499-0.001-0.0010.0000.0000.0000.000
130A139ARG10.8930.94719.932-0.019-0.0190.0000.0000.0000.000
131A140ARG10.9010.95818.410-0.079-0.0790.0000.0000.0000.000
132A141LYS10.8020.90115.2960.0400.0400.0000.0000.0000.000
133A142GLY00.0520.02519.187-0.021-0.0210.0000.0000.0000.000
134A143TRP00.0450.02618.836-0.003-0.0030.0000.0000.0000.000
135A144GLU-1-0.766-0.85323.9370.0030.0030.0000.0000.0000.000
136A145ILE0-0.050-0.02827.270-0.004-0.0040.0000.0000.0000.000
137A146MET0-0.0280.00229.390-0.004-0.0040.0000.0000.0000.000
138A147SER00.0510.01831.654-0.001-0.0010.0000.0000.0000.000
139A148ASP-1-0.784-0.85832.8030.0020.0020.0000.0000.0000.000
140A149LYS10.8240.92934.738-0.012-0.0120.0000.0000.0000.000
141A150LEU0-0.007-0.00636.4960.0030.0030.0000.0000.0000.000
142A151SER0-0.001-0.02738.792-0.001-0.0010.0000.0000.0000.000
143A152PHE0-0.0010.00740.8880.0020.0020.0000.0000.0000.000
144A153LYS10.8830.93044.572-0.016-0.0160.0000.0000.0000.000
145A154ILE00.0200.03847.0190.0010.0010.0000.0000.0000.000
146A155ARG10.8840.90850.609-0.011-0.0110.0000.0000.0000.000
147A156ASP-1-0.735-0.85653.6730.0080.0080.0000.0000.0000.000
148A157THR0-0.097-0.07356.374-0.001-0.0010.0000.0000.0000.000
149A158GLN0-0.055-0.03353.1510.0000.0000.0000.0000.0000.000
150A159LEU0-0.0290.00554.200-0.001-0.0010.0000.0000.0000.000
151A160PRO00.0030.02754.9180.0000.0000.0000.0000.0000.000
152A161LYS10.8360.90557.8380.0020.0020.0000.0000.0000.000
153A162THR0-0.0040.00060.5280.0000.0000.0000.0000.0000.000
154A163VAL0-0.014-0.01359.0720.0000.0000.0000.0000.0000.000
155A164PRO0-0.039-0.02461.5940.0000.0000.0000.0000.0000.000
156A165VAL00.0050.00758.7250.0000.0000.0000.0000.0000.000
157A166PRO0-0.043-0.01661.0620.0010.0010.0000.0000.0000.000
158A167GLY00.0350.02959.9980.0000.0000.0000.0000.0000.000
159A168MET0-0.092-0.03559.2720.0010.0010.0000.0000.0000.000
160A169ILE0-0.013-0.01654.138-0.001-0.0010.0000.0000.0000.000
161A170GLU-1-0.946-0.95455.115-0.011-0.0110.0000.0000.0000.000
162A171ARG10.8930.93452.5480.0050.0050.0000.0000.0000.000
163A172LEU00.0180.01949.6060.0000.0000.0000.0000.0000.000
164A173ALA00.0710.03846.8820.0010.0010.0000.0000.0000.000
165A174VAL0-0.003-0.01341.966-0.001-0.0010.0000.0000.0000.000
166A175ASP-1-0.883-0.94942.638-0.021-0.0210.0000.0000.0000.000
167A176HIS0-0.0170.00243.915-0.003-0.0030.0000.0000.0000.000
168A177PRO00.025-0.00446.4180.0000.0000.0000.0000.0000.000
169A178ASP-1-0.772-0.86646.966-0.023-0.0230.0000.0000.0000.000
170A179VAL0-0.031-0.01643.5960.0000.0000.0000.0000.0000.000
171A180PHE0-0.0150.00041.300-0.001-0.0010.0000.0000.0000.000
172A181ASP-1-0.880-0.93443.850-0.034-0.0340.0000.0000.0000.000
173A182VAL0-0.060-0.03046.454-0.001-0.0010.0000.0000.0000.000
174A183TYR0-0.028-0.02336.9710.0010.0010.0000.0000.0000.000
175A184ALA0-0.0010.00341.919-0.002-0.0020.0000.0000.0000.000
176A185ARG10.7810.87042.9820.0250.0250.0000.0000.0000.000
177A186PHE00.0350.00941.587-0.001-0.0010.0000.0000.0000.000
178A187ALA00.0270.01538.9610.0000.0000.0000.0000.0000.000
179A188ARG10.8350.91038.9190.0520.0520.0000.0000.0000.000
180A189GLN0-0.067-0.02542.445-0.001-0.0010.0000.0000.0000.000
181A190ASN0-0.064-0.02941.0280.0040.0040.0000.0000.0000.000
182A191HIS00.0330.01735.857-0.005-0.0050.0000.0000.0000.000
183A192GLY00.0120.01034.8040.0040.0040.0000.0000.0000.000
184A193ALA00.0320.03134.210-0.002-0.0020.0000.0000.0000.000
185A194LEU0-0.0030.00830.850-0.005-0.0050.0000.0000.0000.000
186A195ILE0-0.044-0.02534.3430.0050.0050.0000.0000.0000.000
187A196ARG10.7830.87234.9720.0270.0270.0000.0000.0000.000
188A197SER00.004-0.00633.4380.0010.0010.0000.0000.0000.000
189A198ALA00.018-0.02036.1100.0030.0030.0000.0000.0000.000
190A199PHE00.0370.02527.9320.0020.0020.0000.0000.0000.000
191A200ASN0-0.0050.00530.5980.0010.0010.0000.0000.0000.000
192A201TRP00.0240.00733.0550.0050.0050.0000.0000.0000.000
193A202GLU-1-0.851-0.91433.053-0.040-0.0400.0000.0000.0000.000
194A203GLU-1-0.745-0.88527.775-0.026-0.0260.0000.0000.0000.000
195A204TYR0-0.114-0.08131.5870.0060.0060.0000.0000.0000.000
196A205TRP00.013-0.01133.9280.0050.0050.0000.0000.0000.000
197A206ARG10.8380.92828.2860.0190.0190.0000.0000.0000.000
198A207PHE0-0.117-0.07727.6630.0030.0030.0000.0000.0000.000
199A208GLU-1-0.790-0.88133.2230.0030.0030.0000.0000.0000.000
200A209ASN00.0240.01037.031-0.005-0.0050.0000.0000.0000.000
201A210GLU-1-0.904-0.96437.768-0.012-0.0120.0000.0000.0000.000
202A211GLU-1-0.966-0.97841.505-0.008-0.0080.0000.0000.0000.000
203A212GLU-1-0.995-0.97343.2680.0090.0090.0000.0000.0000.000
204A213ARG10.6920.82839.518-0.003-0.0030.0000.0000.0000.000
205A214THR0-0.028-0.01344.788-0.001-0.0010.0000.0000.0000.000
206A215ALA00.0360.01046.2840.0000.0000.0000.0000.0000.000
207A216ALA0-0.041-0.00847.8410.0000.0000.0000.0000.0000.000
208A217VAL00.0160.00849.150-0.001-0.0010.0000.0000.0000.000
209A218TYR0-0.051-0.06251.5640.0010.0010.0000.0000.0000.000
210A219TYR0-0.020-0.04853.252-0.001-0.0010.0000.0000.0000.000
211A220GLY00.0570.03056.4600.0010.0010.0000.0000.0000.000
212A221ALA0-0.021-0.02658.7510.0000.0000.0000.0000.0000.000
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