FMO DATABASE

FMODB ID: N9G8Q

Calculation Name: 2H64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H64

Chain ID: A

ChEMBL ID:

UniProt ID: P27040

Base Structure: X-ray

Registration Date: 2023-09-19

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-706656.073549
FMO2-HF: Nuclear repulsion	663807.591995
FMO2-HF: Total energy	-42848.481554
FMO2-MP2: Total energy	-42967.74812

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: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.
-3.886	1.461	0.475	-2.377	-3.447	-0.003

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 : 0.077 / q_NPA : 0.029

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 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	12	SER	0	0.025	0.018	2.842	-2.653	0.309	0.162	-1.407	-1.718	0.001
4	A	13	SER	0	-0.011	-0.004	2.619	-1.292	0.786	0.313	-0.915	-1.476	-0.004
5	A	14	CYS	0	-0.059	-0.017	4.236	0.420	0.568	0.000	-0.035	-0.113	0.000
6	A	15	LYS	1	0.908	0.958	6.638	0.091	0.091	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.918	0.932	9.358	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.111	-0.055	9.743	0.090	0.090	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.002	-0.002	14.009	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	19	LEU	0	0.015	-0.001	17.362	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	20	TYR	0	-0.042	-0.036	20.588	0.000	0.000	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.009	-0.010	24.075	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.753	-0.841	26.987	0.036	0.036	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.019	-0.020	30.334	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.024	-0.020	33.314	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.960	-0.971	30.380	0.027	0.027	0.000	0.000	0.000	0.000
17	A	26	VAL	0	-0.100	-0.048	29.827	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.021	0.003	32.767	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	28	TRP	0	-0.018	-0.024	30.393	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	29	ASN	0	-0.023	-0.012	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.890	-0.941	38.323	0.001	0.001	0.000	0.000	0.000	0.000
22	A	31	TRP	0	-0.001	0.006	35.907	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	ILE	0	-0.045	-0.026	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.008	-0.003	38.478	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.032	-0.011	37.091	0.004	0.004	0.000	0.000	0.000	0.000
26	A	35	PRO	0	-0.005	-0.006	31.877	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.053	0.014	33.239	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.081	0.047	30.533	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	38	TYR	0	-0.100	-0.058	25.594	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	HIS	0	0.009	-0.005	22.133	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.057	0.047	22.937	0.000	0.000	0.000	0.000	0.000	0.000
32	A	41	PHE	0	-0.048	-0.034	17.054	0.002	0.002	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.014	0.009	14.879	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	43	CYS	0	-0.089	-0.016	12.269	0.024	0.024	0.000	0.000	0.000	0.000
35	A	44	HIS	0	0.055	0.018	11.521	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.037	0.018	7.715	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.897	-0.951	5.521	-1.210	-1.210	0.000	0.000	0.000	0.000
38	A	47	CYS	0	-0.038	0.009	6.690	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	48	PRO	0	0.001	-0.006	3.800	0.050	0.209	0.000	-0.020	-0.140	0.000
40	A	49	PHE	0	0.039	0.032	6.950	0.091	0.091	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.040	-0.020	7.788	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.003	-0.024	9.134	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	52	ALA	0	-0.013	-0.005	9.050	0.117	0.117	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.908	-0.956	10.924	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	54	HIS	0	0.060	0.026	7.606	0.079	0.079	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.055	-0.015	8.432	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	56	ASN	0	0.072	0.025	12.395	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	57	SER	0	0.023	0.016	14.708	0.013	0.013	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.021	-0.005	16.701	0.044	0.044	0.000	0.000	0.000	0.000
50	A	59	ASN	0	0.048	0.010	18.665	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	60	HIS	0	0.009	0.014	19.920	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.014	0.017	15.963	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.036	0.025	15.078	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.021	0.012	15.787	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.032	-0.020	16.678	0.013	0.013	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.015	-0.025	10.859	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.018	-0.008	13.102	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.006	-0.003	15.172	0.007	0.007	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.038	-0.029	11.801	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.015	-0.010	12.121	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.019	0.004	13.403	0.018	0.018	0.000	0.000	0.000	0.000
62	A	71	ASN	0	-0.021	-0.018	17.134	0.044	0.044	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.028	0.007	14.311	0.016	0.016	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.881	0.953	16.124	0.219	0.219	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.032	-0.001	17.988	0.023	0.023	0.000	0.000	0.000	0.000
66	A	75	PRO	0	0.046	0.034	15.363	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.861	0.923	7.677	0.909	0.909	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.022	0.008	13.132	0.055	0.055	0.000	0.000	0.000	0.000
69	A	78	CYS	0	0.017	0.000	12.753	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.005	-0.010	12.814	0.048	0.048	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.075	0.003	15.746	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.117	-0.052	16.131	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.945	-0.963	18.453	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.034	-0.006	19.718	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	85	SER	0	-0.020	-0.031	22.461	0.002	0.002	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.001	-0.001	25.275	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.004	-0.003	27.963	0.008	0.008	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.058	-0.055	30.671	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	89	MET	0	-0.042	-0.005	33.041	0.004	0.004	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.042	-0.025	35.838	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	91	TYR	0	-0.012	-0.012	38.631	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	LEU	0	0.034	0.028	40.677	0.001	0.001	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.847	-0.923	42.960	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.909	-0.974	44.803	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	95	ASN	0	-0.142	-0.075	47.155	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.890	-0.938	47.948	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.858	0.937	47.243	0.008	0.008	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.013	0.003	44.247	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.054	-0.024	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.828	0.915	37.153	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.896	0.950	36.058	0.016	0.016	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.776	-0.854	34.197	0.008	0.008	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.023	0.013	31.595	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	104	GLN	0	0.010	-0.027	29.825	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.900	-0.956	25.759	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	106	MET	0	-0.008	0.012	25.463	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.001	0.024	21.897	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	VAL	0	0.015	0.006	16.983	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.822	-0.882	18.634	0.064	0.064	0.000	0.000	0.000	0.000
100	A	110	GLY	0	-0.003	0.000	15.303	0.024	0.024	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.067	0.022	12.264	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	114	ARG	1	0.904	0.956	13.743	0.254	0.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)