FMO DATABASE

FMODB ID: ZVNZN

Calculation Name: 3B7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B7H

Chain ID: A

ChEMBL ID:

UniProt ID: F9UL97

Base Structure: X-ray

Registration Date: 2023-09-22

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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-475207.271131
FMO2-HF: Nuclear repulsion	444811.568082
FMO2-HF: Total energy	-30395.703049
FMO2-MP2: Total energy	-30482.656005

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:1:MET)

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

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.
0.109	1.477	-0.013	-0.673	-0.681	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.037

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	3	THR	0	-0.050	-0.048	3.887	1.080	2.448	-0.013	-0.673	-0.681	0.001
4	A	4	ASP	-1	-0.799	-0.885	6.349	0.193	0.193	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.011	0.002	9.470	0.014	0.014	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.839	-0.871	6.952	-1.550	-1.550	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.053	0.026	4.914	-0.076	-0.076	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.023	-0.013	9.964	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.023	-0.038	12.947	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.815	-0.897	9.054	-0.417	-0.417	0.000	0.000	0.000	0.000
11	A	11	HIS	1	0.860	0.935	13.249	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.018	-0.014	14.888	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.014	-0.010	16.695	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.868	-0.901	15.545	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.027	0.018	18.507	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.048	-0.031	21.164	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.038	-0.035	20.735	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.017	-0.010	19.915	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.053	-0.032	24.367	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.065	-0.026	26.550	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.017	0.012	26.430	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.038	-0.005	25.011	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.064	0.026	21.012	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.019	0.013	23.898	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.949	0.978	26.944	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.073	0.038	24.537	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.015	0.011	25.517	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.074	-0.054	27.190	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.035	-0.006	30.247	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.057	0.037	27.041	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.010	0.019	29.085	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.081	-0.036	24.010	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.097	0.062	26.494	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.101	0.026	23.716	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.047	-0.032	24.020	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.030	-0.035	22.037	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.019	0.013	20.784	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.039	0.020	19.755	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.021	-0.010	17.940	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.044	0.014	16.636	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.066	0.015	14.493	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.940	-0.960	13.818	-0.325	-0.325	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.080	0.045	10.301	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.897	0.945	10.014	0.416	0.416	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.073	-0.046	12.416	0.057	0.057	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.936	0.959	12.682	0.216	0.216	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.883	0.959	14.710	0.189	0.189	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.105	0.045	14.668	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.012	0.027	16.724	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.120	0.046	19.355	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.042	-0.023	20.902	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.039	-0.029	20.599	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.062	0.038	16.958	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.998	1.000	21.335	0.043	0.043	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.794	0.888	24.846	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.020	0.013	22.787	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.038	-0.007	22.791	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.031	0.016	25.138	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.079	-0.050	27.326	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.024	0.002	23.052	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.004	0.022	27.266	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.010	0.004	22.905	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.039	-0.058	26.278	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.020	-0.047	21.454	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.010	0.014	21.574	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.762	-0.861	21.563	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.064	-0.024	16.977	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.029	-0.040	14.839	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.858	-0.897	17.309	0.064	0.064	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.057	-0.042	11.682	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.028	0.035	11.266	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.044	-0.035	8.928	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.065	-0.079	10.544	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.054	-0.025	14.529	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.909	-0.951	14.199	0.102	0.102	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.089	-0.030	15.042	0.006	0.006	0.000	0.000	0.000	0.000

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