Manual

About

FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: 72MLK

Calculation Name: 4P6Z-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P6Z

Chain ID: G

ChEMBL ID:

UniProt ID: Q10567

Base Structure: X-ray

Registration Date: 2023-06-22

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 587
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -11328496.760689
FMO2-HF: Nuclear repulsion 11090088.570498
FMO2-HF: Total energy -238408.190191
FMO2-MP2: Total energy -239084.552381


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(G:2:PRO)


Summations of interaction energy for fragment #1(G:2:PRO)
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.
6.116-2.7990.5019.149-0.7340.004
Interaction energy analysis for fragmet #1(G:2:PRO)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003
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].
3G4PRO00.0030.0232.5867.022-2.0110.5029.155-0.6230.004
4G5ILE00.0330.0306.186-0.330-0.3300.0000.0000.0000.000
5G6ARG10.9760.9748.782-0.108-0.1080.0000.0000.0000.000
6G7LEU00.0730.03711.562-0.042-0.0420.0000.0000.0000.000
7G8ARG10.9740.97114.920-0.176-0.1760.0000.0000.0000.000
8G9GLU-1-0.780-0.83912.432-0.004-0.0040.0000.0000.0000.000
9G10LEU00.0330.03314.078-0.030-0.0300.0000.0000.0000.000
10G11ILE0-0.013-0.01315.472-0.030-0.0300.0000.0000.0000.000
11G12ARG10.7960.85416.522-0.038-0.0380.0000.0000.0000.000
12G13THR0-0.007-0.01815.475-0.023-0.0230.0000.0000.0000.000
13G14ILE00.0310.02217.925-0.016-0.0160.0000.0000.0000.000
14G15ARG10.9210.96920.379-0.096-0.0960.0000.0000.0000.000
15G16THR0-0.048-0.02920.331-0.020-0.0200.0000.0000.0000.000
16G17ALA0-0.029-0.00322.740-0.015-0.0150.0000.0000.0000.000
17G18ARG10.8250.87823.555-0.017-0.0170.0000.0000.0000.000
18G19THR00.0180.01326.8260.0000.0000.0000.0000.0000.000
19G20GLN00.0700.02726.6200.0000.0000.0000.0000.0000.000
20G21ALA00.0030.01826.5090.0140.0140.0000.0000.0000.000
21G22GLU-1-0.710-0.83922.4030.0470.0470.0000.0000.0000.000
22G23GLU-1-0.864-0.91021.8690.1450.1450.0000.0000.0000.000
23G24ARG10.9400.96021.694-0.129-0.1290.0000.0000.0000.000
24G25GLU-1-0.950-0.97920.4460.1210.1210.0000.0000.0000.000
25G26MET0-0.052-0.02017.4730.0430.0430.0000.0000.0000.000
26G27ILE00.006-0.00516.8780.0660.0660.0000.0000.0000.000
27G28GLN00.0200.01417.5910.0570.0570.0000.0000.0000.000
28G29LYS10.9710.99811.099-0.209-0.2090.0000.0000.0000.000
29G30GLU-1-0.804-0.90310.3641.0251.0250.0000.0000.0000.000
30G31CYS0-0.013-0.01213.1340.1300.1300.0000.0000.0000.000
31G32ALA0-0.032-0.00714.1920.0350.0350.0000.0000.0000.000
32G33ALA00.0200.0259.1250.0770.0770.0000.0000.0000.000
33G34ILE0-0.054-0.02310.5580.2350.2350.0000.0000.0000.000
34G35ARG10.9200.96412.277-0.421-0.4210.0000.0000.0000.000
35G36SER0-0.026-0.01310.634-0.104-0.1040.0000.0000.0000.000
36G37SER0-0.0030.0018.764-0.045-0.0450.0000.0000.0000.000
37G38PHE0-0.017-0.03510.427-0.093-0.0930.0000.0000.0000.000
38G39ARG10.9190.97213.888-0.551-0.5510.0000.0000.0000.000
39G40GLU-1-0.917-0.9637.9702.0652.0650.0000.0000.0000.000
40G41GLU-1-0.821-0.87911.6640.4970.4970.0000.0000.0000.000
41G42ASP-1-0.739-0.8478.2631.5221.5220.0000.0000.0000.000
42G43ASN00.0190.00610.829-0.024-0.0240.0000.0000.0000.000
43G44THR0-0.078-0.0478.256-0.210-0.2100.0000.0000.0000.000
44G45TYR0-0.068-0.0614.455-0.475-0.357-0.001-0.006-0.1110.000
45G46ARG10.8520.9179.601-0.690-0.6900.0000.0000.0000.000
46G47CYS00.0120.01812.721-0.090-0.0900.0000.0000.0000.000
47G48ARG10.8790.9336.773-1.198-1.1980.0000.0000.0000.000
48G49ASN00.0380.0048.764-0.109-0.1090.0000.0000.0000.000
49G50VAL00.0770.04112.661-0.067-0.0670.0000.0000.0000.000
50G51ALA0-0.014-0.00615.688-0.054-0.0540.0000.0000.0000.000
51G52LYS10.7330.8599.821-1.056-1.0560.0000.0000.0000.000
52G53LEU00.0110.01215.971-0.045-0.0450.0000.0000.0000.000
53G54LEU00.0130.01717.971-0.040-0.0400.0000.0000.0000.000
54G55TYR0-0.0010.00018.646-0.038-0.0380.0000.0000.0000.000
55G56MET0-0.023-0.00915.927-0.029-0.0290.0000.0000.0000.000
56G57HIS00.0150.01321.110-0.013-0.0130.0000.0000.0000.000
57G58MET0-0.024-0.00723.785-0.023-0.0230.0000.0000.0000.000
58G59LEU0-0.053-0.02522.067-0.016-0.0160.0000.0000.0000.000
59G60GLY00.0210.02425.763-0.012-0.0120.0000.0000.0000.000
60G61TYR0-0.085-0.07022.9220.0030.0030.0000.0000.0000.000
61G62PRO0-0.030-0.02023.4160.0090.0090.0000.0000.0000.000
62G63ALA00.0720.01221.5020.0270.0270.0000.0000.0000.000
63G64HIS00.0600.03822.4610.0220.0220.0000.0000.0000.000
64G65PHE0-0.006-0.01617.7910.0050.0050.0000.0000.0000.000
65G66GLY00.0370.01019.4330.0480.0480.0000.0000.0000.000
66G67GLN0-0.033-0.02320.2720.0040.0040.0000.0000.0000.000
67G68LEU00.0600.02021.073-0.002-0.0020.0000.0000.0000.000
68G69GLU-1-0.779-0.87716.3010.5850.5850.0000.0000.0000.000
69G70CYS0-0.050-0.01819.5270.0170.0170.0000.0000.0000.000
70G71LEU00.0450.01521.657-0.009-0.0090.0000.0000.0000.000
71G72LYS10.7650.87417.434-0.512-0.5120.0000.0000.0000.000
72G73LEU0-0.073-0.03115.9080.0010.0010.0000.0000.0000.000
73G74ILE0-0.028-0.01419.859-0.016-0.0160.0000.0000.0000.000
74G75ALA00.0310.01522.985-0.019-0.0190.0000.0000.0000.000
75G76SER0-0.067-0.04018.530-0.019-0.0190.0000.0000.0000.000
76G77GLN00.0430.00721.158-0.025-0.0250.0000.0000.0000.000
77G78LYS10.7910.89814.517-0.519-0.5190.0000.0000.0000.000
78G79PHE00.0480.01320.7690.0070.0070.0000.0000.0000.000
79G80THR0-0.015-0.02217.160-0.013-0.0130.0000.0000.0000.000
80G81ASP-1-0.764-0.84516.5730.4730.4730.0000.0000.0000.000
81G82LYS10.8890.93518.976-0.218-0.2180.0000.0000.0000.000
82G83ARG10.9050.96022.018-0.193-0.1930.0000.0000.0000.000
83G84ILE0-0.025-0.01817.635-0.014-0.0140.0000.0000.0000.000
84G85GLY00.0580.02320.7930.0020.0020.0000.0000.0000.000
85G86TYR0-0.021-0.05721.950-0.010-0.0100.0000.0000.0000.000
86G87LEU0-0.047-0.01322.502-0.013-0.0130.0000.0000.0000.000
87G88GLY00.0510.00322.696-0.007-0.0070.0000.0000.0000.000
88G89ALA00.008-0.01123.618-0.009-0.0090.0000.0000.0000.000
89G90MET0-0.072-0.03226.633-0.016-0.0160.0000.0000.0000.000
90G91LEU0-0.0230.00224.743-0.010-0.0100.0000.0000.0000.000
91G92LEU0-0.014-0.00721.9450.0000.0000.0000.0000.0000.000
92G93LEU0-0.050-0.00626.3110.0000.0000.0000.0000.0000.000
93G94ASP-1-0.744-0.86528.8880.1560.1560.0000.0000.0000.000
94G95GLU-1-0.810-0.90832.6090.1150.1150.0000.0000.0000.000
95G96ARG10.8340.90131.896-0.156-0.1560.0000.0000.0000.000
96G97GLN0-0.058-0.03528.3550.0110.0110.0000.0000.0000.000
97G98ASP-1-0.872-0.91932.0130.1360.1360.0000.0000.0000.000
98G99VAL0-0.0060.00228.0850.0020.0020.0000.0000.0000.000
99G100HIS00.0660.03831.2550.0120.0120.0000.0000.0000.000
100G101LEU00.0670.02733.6340.0030.0030.0000.0000.0000.000
101G102LEU00.0100.00527.0600.0010.0010.0000.0000.0000.000
102G103MET00.0290.01528.6950.0110.0110.0000.0000.0000.000
103G104THR0-0.013-0.01430.743-0.002-0.0020.0000.0000.0000.000
104G105ASN00.0120.00930.422-0.011-0.0110.0000.0000.0000.000
105G106CYS0-0.055-0.02727.7380.0020.0020.0000.0000.0000.000
106G107ILE00.0370.01529.852-0.004-0.0040.0000.0000.0000.000
107G108LYS10.8520.92432.207-0.113-0.1130.0000.0000.0000.000
108G109ASN0-0.0130.00430.720-0.013-0.0130.0000.0000.0000.000
109G110ASP-1-0.785-0.87027.9560.1840.1840.0000.0000.0000.000
110G111LEU0-0.029-0.02731.204-0.005-0.0050.0000.0000.0000.000
111G112ASN0-0.063-0.03534.290-0.014-0.0140.0000.0000.0000.000
112G113HIS00.0250.02827.139-0.010-0.0100.0000.0000.0000.000
113G114SER00.0050.00532.154-0.007-0.0070.0000.0000.0000.000
114G115THR0-0.012-0.00428.688-0.005-0.0050.0000.0000.0000.000
115G116GLN00.0810.03631.7190.0030.0030.0000.0000.0000.000
116G117PHE0-0.013-0.02329.1290.0000.0000.0000.0000.0000.000
117G118VAL0-0.0110.01126.8130.0080.0080.0000.0000.0000.000
118G119GLN00.0490.02329.4030.0020.0020.0000.0000.0000.000
119G120GLY0-0.021-0.01932.707-0.002-0.0020.0000.0000.0000.000
120G121LEU0-0.038-0.00425.961-0.001-0.0010.0000.0000.0000.000
121G122ALA00.0520.04130.0990.0020.0020.0000.0000.0000.000
122G123LEU00.0330.00031.803-0.002-0.0020.0000.0000.0000.000
123G124CYS0-0.080-0.02931.619-0.005-0.0050.0000.0000.0000.000
124G125THR00.0590.00529.8250.0030.0030.0000.0000.0000.000
125G126LEU0-0.005-0.00732.012-0.002-0.0020.0000.0000.0000.000
126G127GLY00.020-0.01135.236-0.004-0.0040.0000.0000.0000.000
127G128CYS0-0.100-0.03533.586-0.006-0.0060.0000.0000.0000.000
128G129MET0-0.037-0.01530.632-0.001-0.0010.0000.0000.0000.000
129G130GLY00.0330.02834.5670.0030.0030.0000.0000.0000.000
130G131SER00.0730.00936.212-0.007-0.0070.0000.0000.0000.000
131G132SER00.0550.02437.998-0.001-0.0010.0000.0000.0000.000
132G133GLU-1-0.888-0.93840.0670.0980.0980.0000.0000.0000.000
133G134MET0-0.0230.01333.1420.0000.0000.0000.0000.0000.000
134G135CYS0-0.080-0.03538.525-0.002-0.0020.0000.0000.0000.000
135G136ARG10.8350.87641.024-0.079-0.0790.0000.0000.0000.000
136G137ASP-1-0.858-0.92039.3080.1010.1010.0000.0000.0000.000
137G138LEU0-0.020-0.02036.3810.0010.0010.0000.0000.0000.000
138G139ALA00.0150.02540.280-0.002-0.0020.0000.0000.0000.000
139G140GLY00.0510.01143.675-0.003-0.0030.0000.0000.0000.000
140G141GLU-1-0.799-0.87638.9100.0920.0920.0000.0000.0000.000
141G142VAL0-0.008-0.01340.0000.0000.0000.0000.0000.0000.000
142G143GLU-1-0.905-0.95342.0350.0620.0620.0000.0000.0000.000
143G144LYS10.8650.91339.886-0.091-0.0910.0000.0000.0000.000
144G145LEU0-0.064-0.04138.151-0.002-0.0020.0000.0000.0000.000
145G146LEU0-0.023-0.00942.053-0.001-0.0010.0000.0000.0000.000
146G147LYS10.8680.93844.989-0.059-0.0590.0000.0000.0000.000
147G148THR0-0.0110.01541.705-0.003-0.0030.0000.0000.0000.000
148G149SER00.0470.01544.728-0.001-0.0010.0000.0000.0000.000
149G150ASN00.0110.00038.2820.0000.0000.0000.0000.0000.000
150G151SER00.0880.02341.7700.0030.0030.0000.0000.0000.000
151G152TYR0-0.070-0.03332.3560.0040.0040.0000.0000.0000.000
152G153LEU00.0120.00635.7230.0040.0040.0000.0000.0000.000
153G154ARG10.9120.96838.914-0.059-0.0590.0000.0000.0000.000
154G155LYS10.9510.98638.322-0.080-0.0800.0000.0000.0000.000
155G156LYS10.8360.92032.939-0.116-0.1160.0000.0000.0000.000
156G157ALA00.0260.02339.2680.0020.0020.0000.0000.0000.000
157G158ALA00.0190.01841.3360.0000.0000.0000.0000.0000.000
158G159LEU00.009-0.01140.149-0.001-0.0010.0000.0000.0000.000
159G160CYS0-0.0130.00239.0590.0030.0030.0000.0000.0000.000
160G161ALA00.0190.00940.7250.0010.0010.0000.0000.0000.000
161G162VAL0-0.027-0.00944.085-0.002-0.0020.0000.0000.0000.000
162G163HIS0-0.039-0.00838.530-0.005-0.0050.0000.0000.0000.000
163G164VAL00.0160.00942.4500.0000.0000.0000.0000.0000.000
164G165ILE0-0.023-0.00143.817-0.002-0.0020.0000.0000.0000.000
165G166ARG10.7920.87742.458-0.081-0.0810.0000.0000.0000.000
166G167LYS10.7740.87738.916-0.108-0.1080.0000.0000.0000.000
167G168VAL0-0.020-0.01344.5290.0000.0000.0000.0000.0000.000
168G169PRO00.0140.01047.403-0.001-0.0010.0000.0000.0000.000
169G170GLU-1-0.780-0.85450.2060.0660.0660.0000.0000.0000.000
170G171LEU00.0350.01246.356-0.001-0.0010.0000.0000.0000.000
171G172MET0-0.055-0.01450.1530.0000.0000.0000.0000.0000.000
172G173GLU-1-0.915-0.95751.4360.0520.0520.0000.0000.0000.000
173G174MET0-0.014-0.00147.256-0.001-0.0010.0000.0000.0000.000
174G175PHE00.0380.00345.2730.0010.0010.0000.0000.0000.000
175G176LEU00.0110.02350.442-0.001-0.0010.0000.0000.0000.000
176G177PRO00.003-0.01452.996-0.002-0.0020.0000.0000.0000.000
177G178ALA0-0.039-0.01249.218-0.001-0.0010.0000.0000.0000.000
178G179THR0-0.049-0.03451.012-0.001-0.0010.0000.0000.0000.000
179G180LYS10.9220.96952.748-0.046-0.0460.0000.0000.0000.000
180G181ASN0-0.027-0.02254.8800.0010.0010.0000.0000.0000.000
181G182LEU00.0300.02749.9710.0000.0000.0000.0000.0000.000
182G183LEU00.0220.00852.7850.0010.0010.0000.0000.0000.000
183G184ASN00.0280.01355.0960.0000.0000.0000.0000.0000.000
184G185GLU-1-0.825-0.89248.4100.0520.0520.0000.0000.0000.000
185G186LYS10.8970.92750.950-0.043-0.0430.0000.0000.0000.000
186G187ASN0-0.020-0.00543.7030.0010.0010.0000.0000.0000.000
187G188HIS00.023-0.00847.1350.0010.0010.0000.0000.0000.000
188G189GLY00.0000.01543.7470.0010.0010.0000.0000.0000.000
189G190VAL0-0.0060.00444.3530.0030.0030.0000.0000.0000.000
190G191LEU00.0140.03546.1020.0000.0000.0000.0000.0000.000
191G192HIS00.0090.01346.0410.0010.0010.0000.0000.0000.000
192G193THR0-0.005-0.02742.5580.0000.0000.0000.0000.0000.000
193G194SER0-0.020-0.02345.9380.0000.0000.0000.0000.0000.000
194G195VAL00.0460.02548.863-0.001-0.0010.0000.0000.0000.000
195G196VAL0-0.064-0.01645.763-0.001-0.0010.0000.0000.0000.000
196G197LEU00.0080.00147.1750.0000.0000.0000.0000.0000.000
197G198LEU00.0150.01049.086-0.001-0.0010.0000.0000.0000.000
198G199THR0-0.017-0.03451.392-0.002-0.0020.0000.0000.0000.000
199G200GLU-1-0.776-0.86947.4250.0670.0670.0000.0000.0000.000
200G201MET0-0.034-0.01650.819-0.001-0.0010.0000.0000.0000.000
201G202CYS0-0.055-0.02253.583-0.002-0.0020.0000.0000.0000.000
202G203GLU-1-0.837-0.90653.5470.0520.0520.0000.0000.0000.000
203G204ARG10.8000.90848.212-0.064-0.0640.0000.0000.0000.000
204G205SER00.0780.02955.3050.0000.0000.0000.0000.0000.000
205G206PRO00.0490.02058.4980.0000.0000.0000.0000.0000.000
206G207ASP-1-0.833-0.91660.8110.0420.0420.0000.0000.0000.000
207G208MET0-0.014-0.00956.127-0.001-0.0010.0000.0000.0000.000
208G209LEU00.0080.01459.289-0.001-0.0010.0000.0000.0000.000
209G210ALA0-0.0030.01361.125-0.001-0.0010.0000.0000.0000.000
210G211HIS0-0.039-0.03560.150-0.001-0.0010.0000.0000.0000.000
211G212PHE00.010-0.02155.481-0.001-0.0010.0000.0000.0000.000
212G213ARG10.8610.91460.318-0.037-0.0370.0000.0000.0000.000
213G214LYS10.9440.97163.182-0.037-0.0370.0000.0000.0000.000
214G215LEU0-0.034-0.01157.802-0.001-0.0010.0000.0000.0000.000
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