FMO DATABASE

FMODB ID: G62R1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-705398.366047
FMO2-HF: Nuclear repulsion	662550.611501
FMO2-HF: Total energy	-42847.754546
FMO2-MP2: Total energy	-42967.040194

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.
-4.574	0.849	0.563	-2.272	-3.712	-0.002

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 : 0.074 / q_NPA : 0.028

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	0.042	0.013	2.609	-3.084	0.098	0.395	-1.485	-2.092	0.001
4	A	13	SER	0	0.001	0.021	2.849	-0.841	0.998	0.170	-0.747	-1.262	-0.003
5	A	14	CYS	0	-0.062	0.000	4.303	0.551	0.685	0.000	-0.029	-0.105	0.000
6	A	15	LYS	1	0.927	0.976	5.638	-0.248	-0.248	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.984	0.977	9.092	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.113	-0.050	9.463	0.137	0.137	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.003	-0.008	13.687	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	19	LEU	0	0.040	0.017	17.101	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	20	TYR	0	-0.003	0.020	20.321	0.000	0.000	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.016	-0.006	23.775	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.797	-0.904	26.575	0.049	0.049	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.031	-0.019	29.775	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.010	-0.002	32.834	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.962	-0.970	30.461	0.037	0.037	0.000	0.000	0.000	0.000
17	A	26	VAL	0	-0.127	-0.056	29.670	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.019	0.017	32.472	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	TRP	0	-0.027	-0.022	30.534	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	29	ASN	0	-0.004	-0.008	36.465	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.906	-0.948	38.053	0.005	0.005	0.000	0.000	0.000	0.000
22	A	31	TRP	0	0.012	0.020	35.468	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	ILE	0	-0.062	-0.033	34.231	0.000	0.000	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.023	-0.014	38.238	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.037	-0.005	36.701	0.005	0.005	0.000	0.000	0.000	0.000
26	A	35	PRO	0	-0.028	-0.017	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.057	0.011	32.388	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.099	0.039	30.004	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	38	TYR	0	-0.099	-0.049	25.235	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	HIS	0	0.005	0.001	21.722	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.065	0.048	22.347	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	41	PHE	0	-0.065	-0.053	16.921	0.007	0.007	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.035	0.011	14.223	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	43	CYS	0	-0.126	-0.035	11.894	0.021	0.021	0.000	0.000	0.000	0.000
35	A	44	HIS	0	0.046	0.009	10.377	0.008	0.008	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.029	0.007	7.669	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.945	-0.982	4.939	-1.903	-1.751	-0.001	-0.001	-0.149	0.000
38	A	47	CYS	0	-0.068	-0.024	6.916	-0.291	-0.291	0.000	0.000	0.000	0.000
39	A	48	PRO	0	-0.025	-0.013	4.050	0.146	0.262	-0.001	-0.010	-0.104	0.000
40	A	49	PHE	0	0.023	0.035	7.326	0.096	0.096	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.036	-0.022	8.010	-0.181	-0.181	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.016	-0.010	9.434	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	52	ALA	0	-0.013	-0.008	9.689	0.112	0.112	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.883	-0.943	11.425	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	54	HIS	0	0.061	0.026	7.655	0.053	0.053	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.067	-0.024	8.166	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	56	ASN	0	0.045	0.024	12.262	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	57	SER	0	0.053	0.033	14.804	0.021	0.021	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.036	0.017	16.692	0.031	0.031	0.000	0.000	0.000	0.000
50	A	59	ASN	0	0.071	0.011	19.087	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.015	-0.001	20.291	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.034	0.024	16.018	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.024	0.032	15.609	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.021	0.006	16.404	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.051	-0.027	16.831	0.023	0.023	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.020	-0.036	11.403	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.010	-0.005	13.709	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.001	-0.003	15.828	0.005	0.005	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.049	-0.034	12.373	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.044	-0.015	12.985	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.013	0.013	13.897	0.018	0.018	0.000	0.000	0.000	0.000
62	A	71	ASN	0	-0.008	-0.023	17.479	0.030	0.030	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.049	0.014	15.159	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.918	0.978	16.469	0.245	0.245	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.056	-0.019	18.141	0.029	0.029	0.000	0.000	0.000	0.000
66	A	75	PRO	0	0.048	0.037	15.823	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.923	0.962	8.301	0.940	0.940	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.007	0.016	13.091	0.062	0.062	0.000	0.000	0.000	0.000
69	A	78	CYS	0	0.016	-0.010	12.943	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.008	0.000	12.972	0.048	0.048	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.062	0.001	15.703	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.133	-0.057	16.006	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.902	-0.946	18.616	0.009	0.009	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.037	-0.011	19.864	0.005	0.005	0.000	0.000	0.000	0.000
75	A	85	SER	0	0.002	-0.023	22.521	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	86	ALA	0	-0.002	-0.005	25.107	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.001	0.007	27.552	0.010	0.010	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.081	-0.056	30.200	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	89	MET	0	-0.024	-0.003	32.990	0.005	0.005	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.040	-0.026	35.546	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	91	TYR	0	-0.008	-0.011	38.383	0.001	0.001	0.000	0.000	0.000	0.000
82	A	92	LEU	0	0.028	0.022	40.523	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.869	-0.936	43.003	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.908	-0.970	44.529	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	95	ASN	0	-0.100	-0.045	46.692	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.908	-0.947	47.499	0.005	0.005	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.885	0.949	47.773	0.003	0.003	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.008	-0.004	43.883	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.048	-0.020	41.119	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.882	0.944	37.351	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.912	0.955	35.499	0.012	0.012	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.801	-0.875	33.683	0.018	0.018	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.031	-0.025	31.234	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	104	GLN	0	0.013	-0.017	29.694	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.905	-0.959	25.644	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	106	MET	0	-0.034	-0.009	25.741	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.020	-0.006	21.578	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.026	0.004	16.338	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.856	-0.899	18.698	0.096	0.096	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.023	0.012	15.125	0.032	0.032	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.062	0.026	12.631	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	114	ARG	1	0.902	0.935	13.898	0.260	0.260	0.000	0.000	0.000	0.000

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