FMO DATABASE

FMODB ID: YY842

Calculation Name: 2VQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VQC

Chain ID: A

ChEMBL ID:

UniProt ID: P20220

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-467922.651006
FMO2-HF: Nuclear repulsion	438453.363436
FMO2-HF: Total energy	-29469.287571
FMO2-MP2: Total energy	-29553.87363

3D Structure

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
0.582	2.483	-0.01	-0.773	-1.118	0.002

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.004

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

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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].
3	A	6	ASN	0	-0.008	-0.010	3.756	-0.188	1.661	-0.009	-0.772	-1.068	0.002
4	A	7	SER	0	0.060	0.009	5.169	0.293	0.345	-0.001	-0.001	-0.050	0.000
5	A	8	TYR	0	-0.021	-0.017	7.688	0.091	0.091	0.000	0.000	0.000	0.000
6	A	9	LYS	1	1.005	0.994	8.592	1.038	1.038	0.000	0.000	0.000	0.000
7	A	10	MET	0	-0.020	0.001	8.323	0.078	0.078	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.033	0.014	11.004	0.062	0.062	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.819	-0.913	13.337	-0.243	-0.243	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.084	-0.037	12.874	0.011	0.011	0.000	0.000	0.000	0.000
11	A	14	MET	0	-0.003	0.008	14.781	0.035	0.035	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.002	-0.033	17.348	0.012	0.012	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.980	0.988	18.087	0.143	0.143	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.041	-0.020	18.554	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.011	-0.010	21.494	0.009	0.009	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.827	-0.892	23.296	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.890	0.951	24.418	0.028	0.028	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.819	0.904	24.334	-0.108	-0.108	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.028	0.019	26.895	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.878	-0.951	26.468	0.077	0.077	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.045	-0.011	19.772	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.035	-0.038	21.876	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.032	0.015	15.471	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.797	-0.873	17.703	0.247	0.247	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.750	-0.861	19.501	0.148	0.148	0.000	0.000	0.000	0.000
26	A	29	ILE	0	-0.033	-0.023	13.516	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.063	-0.039	14.212	0.038	0.038	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.005	0.015	15.899	0.027	0.027	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.043	-0.018	16.019	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.033	-0.041	11.485	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.908	-0.923	12.785	0.372	0.372	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.043	-0.007	9.204	0.157	0.157	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.037	0.013	9.990	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.083	0.022	12.044	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.019	-0.002	10.625	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.013	-0.015	7.852	0.162	0.162	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.051	0.031	9.129	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.031	0.004	12.198	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.017	0.001	7.910	-0.227	-0.227	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.005	0.014	9.057	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	44	GLN	0	0.031	0.015	11.622	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.890	0.941	10.034	-0.534	-0.534	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.011	-0.004	11.197	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.002	0.000	13.341	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.837	0.907	16.129	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.007	0.008	15.687	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.046	-0.027	14.470	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	51	CYS	0	-0.078	-0.042	18.387	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.828	-0.897	21.111	0.081	0.081	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.884	0.955	15.459	0.074	0.074	0.000	0.000	0.000	0.000
51	A	54	HIS	1	0.874	0.951	21.605	0.036	0.036	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.044	0.027	25.107	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.890	-0.942	27.500	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.817	-0.880	25.200	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.805	-0.882	25.944	0.055	0.055	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.025	-0.023	22.362	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	GLN	0	0.008	-0.011	25.158	0.007	0.007	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.021	-0.014	23.268	0.008	0.008	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.894	0.940	26.598	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.025	0.000	27.704	0.016	0.016	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.933	0.987	28.752	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.887	0.908	24.027	-0.173	-0.173	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.007	0.001	21.220	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.074	-0.039	23.262	0.010	0.010	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.007	0.001	19.179	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.892	0.940	24.140	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	71	TRP	0	0.023	0.007	23.683	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.047	-0.033	27.929	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.783	0.911	27.493	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)