FMO DATABASE

FMODB ID: 5269Z

Calculation Name: 4HOP-B-Xray372

Preferred Name: Nitric-oxide synthase, brain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4HOP

Chain ID: B

ChEMBL ID: CHEMBL3048

UniProt ID: P29476

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	120
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-918763.743946
FMO2-HF: Nuclear repulsion	874348.733637
FMO2-HF: Total energy	-44415.010309
FMO2-MP2: Total energy	-44547.643675

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(B:6:PHE)

Summations of interaction energy for fragment #1(B:6:PHE)

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.
-16.834	-5.968	8.502	-5.245	-14.122	-0.025

Interaction energy analysis for fragmet #1(B:6:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.008

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	B	8	VAL	0	-0.009	0.012	3.228	-2.639	-0.543	0.016	-0.862	-1.251	0.001
4	B	9	GLN	0	0.006	0.006	5.001	0.554	0.665	-0.001	-0.011	-0.099	0.000
5	B	10	GLN	0	0.053	0.014	8.808	-0.150	-0.150	0.000	0.000	0.000	0.000
6	B	11	ILE	0	-0.033	-0.014	11.907	0.073	0.073	0.000	0.000	0.000	0.000
7	B	12	GLN	0	0.041	0.022	14.577	0.043	0.043	0.000	0.000	0.000	0.000
8	B	13	PRO	0	0.047	0.013	16.241	-0.039	-0.039	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.032	0.028	16.075	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	15	VAL	0	-0.029	-0.008	13.535	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	16	ILE	0	0.036	0.021	7.725	0.018	0.018	0.000	0.000	0.000	0.000
12	B	17	SER	0	-0.002	0.001	8.534	0.058	0.058	0.000	0.000	0.000	0.000
13	B	18	VAL	0	0.051	0.017	2.866	-0.855	-0.329	0.174	-0.134	-0.566	-0.001
14	B	19	ARG	1	0.899	0.948	3.157	-1.097	-0.036	0.038	-0.314	-0.785	0.000
15	B	20	LEU	0	0.008	0.014	2.739	-4.831	-1.092	1.031	-2.039	-2.731	-0.019
16	B	21	PHE	0	0.001	-0.011	4.076	0.251	0.370	-0.001	0.003	-0.121	0.000
17	B	22	LYS	1	0.824	0.927	6.479	-0.036	-0.036	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.871	0.920	4.481	0.624	0.698	-0.001	-0.001	-0.071	0.000
19	B	24	LYS	1	0.846	0.897	10.056	-0.106	-0.106	0.000	0.000	0.000	0.000
20	B	25	VAL	0	0.031	0.018	12.770	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	26	GLY	0	0.027	0.015	12.053	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	27	GLY	0	0.011	0.011	11.741	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	28	LEU	0	0.014	-0.010	7.898	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	29	GLY	0	-0.014	-0.005	8.507	0.021	0.021	0.000	0.000	0.000	0.000
25	B	30	PHE	0	-0.035	-0.012	9.769	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	31	LEU	0	0.014	0.015	12.895	0.020	0.020	0.000	0.000	0.000	0.000
27	B	32	VAL	0	-0.023	-0.020	15.629	-0.020	-0.020	0.000	0.000	0.000	0.000
28	B	33	LYS	1	0.850	0.920	18.143	0.143	0.143	0.000	0.000	0.000	0.000
29	B	34	GLU	-1	-0.766	-0.866	20.893	-0.121	-0.121	0.000	0.000	0.000	0.000
30	B	35	ARG	1	0.764	0.883	20.433	0.137	0.137	0.000	0.000	0.000	0.000
31	B	36	VAL	0	0.007	-0.005	24.218	0.008	0.008	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.001	0.004	26.203	0.005	0.005	0.000	0.000	0.000	0.000
33	B	38	LYS	1	0.837	0.911	24.408	0.057	0.057	0.000	0.000	0.000	0.000
34	B	39	PRO	0	0.015	-0.014	20.011	0.002	0.002	0.000	0.000	0.000	0.000
35	B	40	PRO	0	0.000	0.017	21.114	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	41	VAL	0	-0.008	-0.003	17.061	0.004	0.004	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.032	-0.007	17.120	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	43	ILE	0	0.011	0.003	11.269	0.017	0.017	0.000	0.000	0.000	0.000
39	B	44	SER	0	-0.014	-0.020	15.495	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	45	ASP	-1	-0.884	-0.943	16.697	-0.200	-0.200	0.000	0.000	0.000	0.000
41	B	46	LEU	0	-0.040	-0.018	11.261	0.001	0.001	0.000	0.000	0.000	0.000
42	B	47	ILE	0	0.004	0.013	12.327	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	48	ARG	1	0.988	0.992	11.593	0.327	0.327	0.000	0.000	0.000	0.000
44	B	49	GLY	0	-0.003	0.004	9.554	0.038	0.038	0.000	0.000	0.000	0.000
45	B	50	GLY	0	-0.014	-0.010	8.889	-0.032	-0.032	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.044	-0.035	4.631	-0.176	-0.101	-0.001	-0.004	-0.070	0.000
47	B	52	ALA	0	0.059	0.026	4.666	0.601	0.753	-0.001	-0.006	-0.144	0.000
48	B	53	GLU	-1	-0.828	-0.895	7.276	-0.502	-0.502	0.000	0.000	0.000	0.000
49	B	54	GLN	0	0.026	0.010	4.042	-0.392	-0.206	-0.001	-0.022	-0.163	0.000
50	B	55	SER	0	-0.040	-0.028	2.547	-5.462	-2.928	5.510	-3.340	-4.704	0.000
51	B	56	GLY	0	-0.013	-0.003	3.216	-2.057	-2.675	0.422	1.979	-1.783	-0.004
52	B	57	LEU	0	-0.045	-0.029	2.406	-1.396	-0.585	1.317	-0.494	-1.634	-0.002
53	B	58	ILE	0	-0.018	-0.001	5.524	0.059	0.059	0.000	0.000	0.000	0.000
54	B	59	GLN	0	0.020	0.015	8.623	0.010	0.010	0.000	0.000	0.000	0.000
55	B	60	ALA	0	-0.013	0.001	12.426	0.024	0.024	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.028	0.004	15.656	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.724	-0.837	11.071	-0.472	-0.472	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.001	-0.003	14.351	0.027	0.027	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.017	-0.007	12.706	-0.025	-0.025	0.000	0.000	0.000	0.000
60	B	65	LEU	0	-0.022	-0.010	14.314	0.040	0.040	0.000	0.000	0.000	0.000
61	B	66	ALA	0	-0.012	-0.015	13.953	0.040	0.040	0.000	0.000	0.000	0.000
62	B	67	VAL	0	0.015	0.009	12.334	-0.060	-0.060	0.000	0.000	0.000	0.000
63	B	68	ASN	0	-0.033	-0.018	11.245	0.017	0.017	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.796	-0.848	13.252	0.022	0.022	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.856	0.889	16.475	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	71	PRO	0	0.008	0.004	16.901	-0.027	-0.027	0.000	0.000	0.000	0.000
67	B	72	LEU	0	0.021	-0.012	15.989	0.014	0.014	0.000	0.000	0.000	0.000
68	B	73	VAL	0	-0.040	-0.022	19.045	0.005	0.005	0.000	0.000	0.000	0.000
69	B	74	ASP	-1	-0.818	-0.908	21.233	-0.049	-0.049	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.027	0.014	20.955	0.008	0.008	0.000	0.000	0.000	0.000
71	B	76	SER	0	0.043	0.019	24.531	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	77	TYR	0	0.045	-0.007	22.148	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	78	ASP	-1	-0.876	-0.939	23.339	-0.065	-0.065	0.000	0.000	0.000	0.000
74	B	79	SER	0	0.043	0.009	24.298	0.002	0.002	0.000	0.000	0.000	0.000
75	B	80	ALA	0	0.010	0.004	19.871	0.002	0.002	0.000	0.000	0.000	0.000
76	B	81	LEU	0	-0.035	-0.019	19.260	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.991	-0.993	20.146	-0.022	-0.022	0.000	0.000	0.000	0.000
78	B	83	VAL	0	0.004	0.008	16.761	0.009	0.009	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.006	-0.002	14.235	0.004	0.004	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.896	0.945	16.007	0.065	0.065	0.000	0.000	0.000	0.000
81	B	86	GLY	0	0.026	0.007	18.146	0.007	0.007	0.000	0.000	0.000	0.000
82	B	87	ILE	0	-0.059	-0.010	12.515	0.015	0.015	0.000	0.000	0.000	0.000
83	B	88	ALA	0	0.074	0.047	15.840	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	89	SER	0	0.028	0.011	13.813	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	90	GLU	-1	-0.848	-0.914	11.616	0.143	0.143	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.028	-0.006	11.661	0.064	0.064	0.000	0.000	0.000	0.000
87	B	92	HIS	0	0.037	0.008	7.007	0.061	0.061	0.000	0.000	0.000	0.000
88	B	93	VAL	0	-0.012	-0.015	7.236	0.019	0.019	0.000	0.000	0.000	0.000
89	B	94	VAL	0	-0.004	0.007	7.049	-0.243	-0.243	0.000	0.000	0.000	0.000
90	B	95	LEU	0	0.012	0.007	7.456	0.166	0.166	0.000	0.000	0.000	0.000
91	B	96	ILE	0	0.002	0.007	8.456	-0.155	-0.155	0.000	0.000	0.000	0.000
92	B	97	LEU	0	-0.007	-0.005	8.506	0.066	0.066	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.887	0.940	12.004	0.171	0.171	0.000	0.000	0.000	0.000
94	B	99	GLY	0	0.033	0.022	14.471	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	100	PRO	0	-0.017	-0.005	14.969	0.035	0.035	0.000	0.000	0.000	0.000
96	B	101	GLU	-1	-0.827	-0.899	18.049	-0.154	-0.154	0.000	0.000	0.000	0.000
97	B	102	GLY	0	-0.013	-0.002	21.659	0.002	0.002	0.000	0.000	0.000	0.000
98	B	103	PHE	0	-0.070	-0.028	18.808	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	104	THR	0	-0.037	-0.013	18.692	0.009	0.009	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.045	-0.053	12.286	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	106	HIS	0	-0.042	-0.027	13.294	0.032	0.032	0.000	0.000	0.000	0.000
102	B	107	LEU	0	-0.030	-0.016	7.880	-0.105	-0.105	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.841	-0.899	11.230	-0.245	-0.245	0.000	0.000	0.000	0.000
104	B	109	MET	0	-0.032	-0.022	9.116	-0.091	-0.091	0.000	0.000	0.000	0.000
105	B	110	THR	0	-0.018	0.009	12.424	0.058	0.058	0.000	0.000	0.000	0.000
106	B	111	PHE	0	0.004	-0.020	13.991	0.029	0.029	0.000	0.000	0.000	0.000
107	B	112	THR	0	-0.011	-0.008	16.463	0.009	0.009	0.000	0.000	0.000	0.000
108	B	113	GLY	0	0.009	0.012	18.548	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	114	ASP	-1	-0.886	-0.944	14.338	-0.157	-0.157	0.000	0.000	0.000	0.000
110	B	115	GLY	0	-0.006	0.013	15.836	0.016	0.016	0.000	0.000	0.000	0.000
111	B	116	THR	0	-0.079	-0.056	10.294	0.155	0.155	0.000	0.000	0.000	0.000
112	B	117	PRO	0	0.031	0.024	11.303	-0.115	-0.115	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.950	0.966	7.349	0.719	0.719	0.000	0.000	0.000	0.000
114	B	119	THR	0	0.007	-0.001	6.034	0.092	0.092	0.000	0.000	0.000	0.000
115	B	120	ILE	0	-0.012	0.001	6.329	-0.607	-0.607	0.000	0.000	0.000	0.000
116	B	121	ARG	1	0.766	0.848	7.869	0.789	0.789	0.000	0.000	0.000	0.000
117	B	122	VAL	0	-0.020	0.004	9.519	0.015	0.015	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.016	-0.033	13.220	0.006	0.006	0.000	0.000	0.000	0.000
119	B	124	GLN	0	0.014	0.014	15.373	0.031	0.031	0.000	0.000	0.000	0.000
120	B	125	PRO	0	0.032	0.034	19.170	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:PHE)