FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: YZ2K2

Calculation Name: 1O80-B-Xray372

Preferred Name: C-X-C motif chemokine 10

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1O80

Chain ID: B

ChEMBL ID: CHEMBL3712964

UniProt ID: P02778

Base Structure: X-ray

Registration Date: 2023-09-20

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 OptH
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 69
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -402087.48839
FMO2-HF: Nuclear repulsion 373662.774274
FMO2-HF: Total energy -28424.714116
FMO2-MP2: Total energy -28504.967525


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(B:1:VAL)


Summations of interaction energy for fragment #1(B:1:VAL)
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.
-2.486-0.0840.506-1.292-1.616-0.007
Interaction energy analysis for fragmet #1(B:1:VAL)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.012
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].
3B3LEU00.0500.0272.708-3.761-1.3590.506-1.292-1.616-0.007
4B4SER00.069-0.0204.9020.6510.6510.0000.0000.0000.000
5B5ARG10.9620.9795.8690.6280.6280.0000.0000.0000.000
6B6THR00.000-0.0208.8410.0580.0580.0000.0000.0000.000
7B7VAL0-0.0290.0305.5070.0860.0860.0000.0000.0000.000
8B8ARG10.9470.9628.2870.0720.0720.0000.0000.0000.000
9B9CYS0-0.0790.00511.2300.0260.0260.0000.0000.0000.000
10B10THR00.001-0.01213.7390.0560.0560.0000.0000.0000.000
11B11CYS0-0.0160.03216.4130.0170.0170.0000.0000.0000.000
12B12ILE00.0270.01317.327-0.022-0.0220.0000.0000.0000.000
13B13SER0-0.018-0.01219.845-0.018-0.0180.0000.0000.0000.000
14B14ILE00.0260.00823.5910.0070.0070.0000.0000.0000.000
15B15SER0-0.0090.00626.329-0.003-0.0030.0000.0000.0000.000
16B16ASN0-0.012-0.01829.862-0.003-0.0030.0000.0000.0000.000
17B17GLN00.0180.01432.767-0.005-0.0050.0000.0000.0000.000
18B18PRO00.0270.01334.3300.0020.0020.0000.0000.0000.000
19B19VAL00.0140.00932.2330.0050.0050.0000.0000.0000.000
20B20ASN00.0320.01035.598-0.006-0.0060.0000.0000.0000.000
21B21PRO00.1030.05536.8150.0050.0050.0000.0000.0000.000
22B22ARG11.0241.01237.483-0.040-0.0400.0000.0000.0000.000
23B23SER0-0.137-0.10136.3750.0030.0030.0000.0000.0000.000
24B24LEU0-0.013-0.00731.4780.0070.0070.0000.0000.0000.000
25B25GLU-1-0.967-0.96830.9840.0920.0920.0000.0000.0000.000
26B26LYS10.9780.98124.959-0.144-0.1440.0000.0000.0000.000
27B27LEU0-0.012-0.00228.3980.0040.0040.0000.0000.0000.000
28B28GLU-1-0.946-0.96021.8820.1500.1500.0000.0000.0000.000
29B29ILE00.000-0.01824.464-0.004-0.0040.0000.0000.0000.000
30B30ILE00.0040.00617.8340.0000.0000.0000.0000.0000.000
31B31PRO00.0230.00920.671-0.008-0.0080.0000.0000.0000.000
32B32ALA00.0280.01918.2750.0030.0030.0000.0000.0000.000
33B33SER00.010-0.00914.457-0.003-0.0030.0000.0000.0000.000
34B34GLN00.0100.01311.652-0.016-0.0160.0000.0000.0000.000
35B35PHE0-0.047-0.0397.924-0.046-0.0460.0000.0000.0000.000
36B37PRO0-0.0220.00313.6930.0120.0120.0000.0000.0000.000
37B38ARG10.8840.93716.517-0.003-0.0030.0000.0000.0000.000
38B39VAL00.0250.02518.7770.0080.0080.0000.0000.0000.000
39B40GLU-1-0.734-0.86517.5980.0940.0940.0000.0000.0000.000
40B41ILE00.0050.00221.4700.0010.0010.0000.0000.0000.000
41B42ILE00.0350.02120.3910.0020.0020.0000.0000.0000.000
42B43ALA00.0160.02224.963-0.003-0.0030.0000.0000.0000.000
43B44THR00.0070.01026.5410.0190.0190.0000.0000.0000.000
44B45MET0-0.004-0.00528.552-0.012-0.0120.0000.0000.0000.000
45B46LYS10.8830.95331.362-0.070-0.0700.0000.0000.0000.000
46B47LYS10.9360.95733.972-0.074-0.0740.0000.0000.0000.000
47B48LYS10.9920.97732.757-0.095-0.0950.0000.0000.0000.000
48B49GLY00.0520.04228.7270.0040.0040.0000.0000.0000.000
49B50GLU-1-0.887-0.92727.4600.1100.1100.0000.0000.0000.000
50B51LYS10.9220.93423.606-0.179-0.1790.0000.0000.0000.000
51B52ARG10.8910.94725.946-0.078-0.0780.0000.0000.0000.000
52B54LEU0-0.031-0.03325.054-0.007-0.0070.0000.0000.0000.000
53B55ASN00.022-0.01326.106-0.006-0.0060.0000.0000.0000.000
54B56PRO0-0.011-0.01024.4110.0000.0000.0000.0000.0000.000
55B57GLU-1-0.857-0.91527.230-0.027-0.0270.0000.0000.0000.000
56B58SER0-0.076-0.03029.592-0.002-0.0020.0000.0000.0000.000
57B59LYS11.0060.99032.5510.0040.0040.0000.0000.0000.000
58B60ALA00.0110.00835.3290.0020.0020.0000.0000.0000.000
59B61ILE00.0140.00429.6770.0040.0040.0000.0000.0000.000
60B62LYN00.0640.02932.5210.0020.0020.0000.0000.0000.000
61B63ASN0-0.033-0.02334.182-0.002-0.0020.0000.0000.0000.000
62B64LEU0-0.0120.01032.1150.0010.0010.0000.0000.0000.000
63B65LEU00.015-0.00129.8730.0030.0030.0000.0000.0000.000
64B66LYS10.9420.97533.764-0.010-0.0100.0000.0000.0000.000
65B67ALA0-0.012-0.00437.2000.0010.0010.0000.0000.0000.000
66B68VAL0-0.018-0.02433.0970.0010.0010.0000.0000.0000.000
67B69SER0-0.048-0.01334.6590.0010.0010.0000.0000.0000.000
68B70LYS10.8980.95636.197-0.021-0.0210.0000.0000.0000.000
69B71GLU-1-0.953-0.95639.6420.0410.0410.0000.0000.0000.000