FMO DATABASE

FMODB ID: 85V7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-705486.362977
FMO2-HF: Nuclear repulsion	662638.081624
FMO2-HF: Total energy	-42848.281353
FMO2-MP2: Total energy	-42967.518922

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.
-4.236	1.313	0.723	-2.474	-3.799	-0.004

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 : 0.065 / q_NPA : 0.026

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	0.052	0.032	2.622	-3.004	0.144	0.541	-1.511	-2.177	0.000
4	A	13	SER	0	-0.001	0.011	2.713	-1.221	0.941	0.184	-0.927	-1.420	-0.004
5	A	14	CYS	0	-0.066	-0.004	4.322	0.537	0.669	-0.001	-0.028	-0.104	0.000
6	A	15	LYS	1	0.894	0.947	6.190	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.940	0.947	9.113	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.111	-0.053	9.423	0.138	0.138	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.021	0.000	13.714	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	19	LEU	0	0.021	0.005	17.129	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	20	TYR	0	-0.036	-0.001	20.348	0.001	0.001	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.008	-0.002	23.803	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.753	-0.873	26.601	0.050	0.050	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.026	-0.014	29.784	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.022	-0.024	32.860	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.969	-0.967	30.191	0.038	0.038	0.000	0.000	0.000	0.000
17	A	26	VAL	0	-0.119	-0.059	29.576	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.016	0.018	32.506	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	TRP	0	-0.041	-0.028	30.216	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	29	ASN	0	-0.004	-0.010	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.894	-0.941	38.079	0.006	0.006	0.000	0.000	0.000	0.000
22	A	31	TRP	0	0.000	0.010	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	32	ILE	0	-0.055	-0.027	34.237	0.000	0.000	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.025	-0.015	38.264	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.030	0.001	36.726	0.004	0.004	0.000	0.000	0.000	0.000
26	A	35	PRO	0	-0.026	-0.017	31.614	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.060	0.012	32.552	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.083	0.038	30.032	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	38	TYR	0	-0.092	-0.047	25.037	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	HIS	0	0.000	-0.003	21.734	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.065	0.045	22.372	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	41	PHE	0	-0.066	-0.054	16.899	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.034	0.015	14.538	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	43	CYS	0	-0.126	-0.030	11.923	0.023	0.023	0.000	0.000	0.000	0.000
35	A	44	HIS	0	0.044	0.010	10.832	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.035	0.009	7.692	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.896	-0.943	5.383	-1.389	-1.389	0.000	0.000	0.000	0.000
38	A	47	CYS	0	-0.062	-0.015	6.920	-0.300	-0.300	0.000	0.000	0.000	0.000
39	A	48	PRO	0	-0.007	-0.006	4.141	0.131	0.238	-0.001	-0.008	-0.098	0.000
40	A	49	PHE	0	0.032	0.036	7.408	0.076	0.076	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.033	-0.019	8.076	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.012	-0.018	9.539	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	52	ALA	0	-0.020	-0.010	9.620	0.109	0.109	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.884	-0.948	11.416	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	54	HIS	0	0.057	0.027	7.759	0.062	0.062	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.064	-0.019	8.206	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	56	ASN	0	0.048	0.025	12.264	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	57	SER	0	0.033	0.008	14.777	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.017	0.005	16.687	0.030	0.030	0.000	0.000	0.000	0.000
50	A	59	ASN	0	0.071	0.013	19.196	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.014	-0.001	20.366	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.015	0.016	16.248	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.047	0.037	15.705	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.013	0.003	16.490	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.043	-0.023	17.018	0.018	0.018	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.010	-0.023	11.453	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.011	-0.002	13.769	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.001	-0.007	15.891	0.006	0.006	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.073	-0.038	12.276	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.020	-0.010	13.007	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.046	-0.007	13.924	0.016	0.016	0.000	0.000	0.000	0.000
62	A	71	ASN	0	-0.004	-0.020	17.497	0.029	0.029	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.057	0.022	14.732	0.002	0.002	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.896	0.967	16.476	0.233	0.233	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.053	-0.019	18.238	0.026	0.026	0.000	0.000	0.000	0.000
66	A	75	PRO	0	0.051	0.033	15.856	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.890	0.941	8.215	0.953	0.953	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.012	0.012	13.190	0.057	0.057	0.000	0.000	0.000	0.000
69	A	78	CYS	0	0.011	-0.011	13.025	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.010	0.000	12.985	0.047	0.047	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.067	0.005	15.713	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.101	-0.041	16.395	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.949	-0.970	18.627	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.036	-0.008	19.882	0.004	0.004	0.000	0.000	0.000	0.000
75	A	85	SER	0	-0.008	-0.026	22.540	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.001	0.001	25.128	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.000	0.004	27.486	0.009	0.009	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.055	-0.053	30.225	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	89	MET	0	-0.040	-0.012	32.801	0.004	0.004	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.043	-0.025	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	91	TYR	0	-0.001	-0.010	38.423	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	LEU	0	0.033	0.028	40.548	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.873	-0.943	43.026	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.895	-0.957	44.552	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	95	ASN	0	-0.150	-0.084	46.713	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.903	-0.945	47.375	0.006	0.006	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.908	0.969	47.659	0.003	0.003	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.003	-0.001	43.944	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.059	-0.025	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.852	0.924	36.959	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.906	0.960	35.478	0.010	0.010	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.787	-0.855	33.779	0.018	0.018	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.006	-0.002	31.293	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	104	GLN	0	0.000	-0.029	29.710	0.004	0.004	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.903	-0.958	25.661	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	106	MET	0	-0.019	0.002	25.760	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.012	-0.004	21.590	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.011	0.009	16.442	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.815	-0.880	18.650	0.095	0.095	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.007	0.006	15.144	0.030	0.030	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.083	0.036	12.635	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	114	ARG	1	0.906	0.950	13.900	0.248	0.248	0.000	0.000	0.000	0.000

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