FMO DATABASE

FMODB ID: 49ZNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-916469.824294
FMO2-HF: Nuclear repulsion	872054.901811
FMO2-HF: Total energy	-44414.922482
FMO2-MP2: Total energy	-44547.512091

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.
-15.201	-5.254	7.242	-4.632	-12.553	-0.015

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 : 0.024 / q_NPA : 0.000

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	-0.016	0.011	3.179	-2.764	-0.137	0.027	-1.088	-1.565	0.000
4	B	9	GLN	0	0.012	0.007	4.726	0.738	0.849	-0.001	-0.015	-0.094	0.000
5	B	10	GLN	0	0.043	0.020	8.524	-0.132	-0.132	0.000	0.000	0.000	0.000
6	B	11	ILE	0	-0.027	-0.005	11.643	0.079	0.079	0.000	0.000	0.000	0.000
7	B	12	GLN	0	0.028	0.013	14.146	0.064	0.064	0.000	0.000	0.000	0.000
8	B	13	PRO	0	0.051	0.016	15.885	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.034	0.023	15.772	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	15	VAL	0	-0.017	0.005	13.443	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	16	ILE	0	0.023	0.012	7.562	0.015	0.015	0.000	0.000	0.000	0.000
12	B	17	SER	0	-0.005	0.002	8.322	0.038	0.038	0.000	0.000	0.000	0.000
13	B	18	VAL	0	0.047	0.009	2.915	-1.027	-0.525	0.132	-0.117	-0.516	0.000
14	B	19	ARG	1	0.920	0.976	3.309	-0.307	0.486	0.022	-0.196	-0.619	0.000
15	B	20	LEU	0	0.008	0.008	2.830	-5.472	-1.954	0.816	-1.781	-2.554	-0.018
16	B	21	PHE	0	-0.003	0.000	4.241	0.205	0.337	-0.001	-0.007	-0.124	0.000
17	B	22	LYS	1	0.862	0.923	6.360	0.053	0.053	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.882	0.924	4.998	0.402	0.402	0.000	0.000	0.000	0.000
19	B	24	LYS	1	0.845	0.900	10.145	-0.110	-0.110	0.000	0.000	0.000	0.000
20	B	25	VAL	0	0.014	0.006	12.988	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	26	GLY	0	0.039	0.024	12.646	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	27	GLY	0	-0.008	0.000	12.274	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	28	LEU	0	0.013	-0.017	8.083	0.009	0.009	0.000	0.000	0.000	0.000
24	B	29	GLY	0	0.008	0.010	8.996	0.020	0.020	0.000	0.000	0.000	0.000
25	B	30	PHE	0	-0.012	-0.011	10.174	-0.022	-0.022	0.000	0.000	0.000	0.000
26	B	31	LEU	0	0.006	0.019	13.663	0.014	0.014	0.000	0.000	0.000	0.000
27	B	32	VAL	0	-0.029	-0.023	16.121	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	33	LYS	1	0.849	0.923	18.565	0.161	0.161	0.000	0.000	0.000	0.000
29	B	34	GLU	-1	-0.787	-0.891	21.398	-0.138	-0.138	0.000	0.000	0.000	0.000
30	B	35	ARG	1	0.799	0.906	20.579	0.173	0.173	0.000	0.000	0.000	0.000
31	B	36	VAL	0	0.010	-0.006	24.555	0.009	0.009	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.010	-0.006	26.421	0.007	0.007	0.000	0.000	0.000	0.000
33	B	38	LYS	1	0.829	0.927	24.425	0.086	0.086	0.000	0.000	0.000	0.000
34	B	39	PRO	0	0.029	-0.011	19.920	0.002	0.002	0.000	0.000	0.000	0.000
35	B	40	PRO	0	-0.014	0.016	21.237	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	41	VAL	0	0.010	0.006	17.026	0.005	0.005	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.024	-0.005	17.487	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	43	ILE	0	0.007	0.000	11.727	0.022	0.022	0.000	0.000	0.000	0.000
39	B	44	SER	0	-0.002	-0.008	15.934	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	45	ASP	-1	-0.917	-0.957	17.046	-0.180	-0.180	0.000	0.000	0.000	0.000
41	B	46	LEU	0	-0.015	0.003	11.289	0.003	0.003	0.000	0.000	0.000	0.000
42	B	47	ILE	0	0.015	0.009	12.798	0.001	0.001	0.000	0.000	0.000	0.000
43	B	48	ARG	1	0.974	0.987	11.850	0.252	0.252	0.000	0.000	0.000	0.000
44	B	49	GLY	0	-0.036	-0.017	9.831	0.027	0.027	0.000	0.000	0.000	0.000
45	B	50	GLY	0	-0.002	0.003	9.343	0.000	0.000	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.043	-0.036	5.128	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	52	ALA	0	0.035	0.015	5.158	0.448	0.543	-0.001	-0.002	-0.092	0.000
48	B	53	GLU	-1	-0.804	-0.892	7.375	-0.291	-0.291	0.000	0.000	0.000	0.000
49	B	54	GLN	0	0.023	0.014	4.543	-0.278	-0.168	-0.001	-0.009	-0.100	0.000
50	B	55	SER	0	-0.058	-0.029	2.599	-4.000	-2.096	4.743	-2.800	-3.846	0.007
51	B	56	GLY	0	0.000	0.007	3.324	-1.776	-2.471	0.197	1.869	-1.370	-0.002
52	B	57	LEU	0	-0.042	-0.027	2.431	-1.558	-0.708	1.309	-0.486	-1.673	-0.002
53	B	58	ILE	0	-0.021	-0.007	6.090	0.003	0.003	0.000	0.000	0.000	0.000
54	B	59	GLN	0	0.012	0.019	9.001	0.045	0.045	0.000	0.000	0.000	0.000
55	B	60	ALA	0	0.011	0.007	12.783	0.009	0.009	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.017	-0.006	15.835	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.720	-0.831	11.360	-0.547	-0.547	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.012	0.000	14.610	0.035	0.035	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.012	-0.001	12.861	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	65	LEU	0	-0.020	-0.016	14.388	0.049	0.049	0.000	0.000	0.000	0.000
61	B	66	ALA	0	0.000	-0.006	14.002	0.048	0.048	0.000	0.000	0.000	0.000
62	B	67	VAL	0	0.023	0.018	12.403	-0.078	-0.078	0.000	0.000	0.000	0.000
63	B	68	ASN	0	-0.011	-0.012	11.584	0.016	0.016	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.816	-0.870	13.290	-0.063	-0.063	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.866	0.898	16.321	0.067	0.067	0.000	0.000	0.000	0.000
66	B	71	PRO	0	0.008	0.009	17.074	-0.032	-0.032	0.000	0.000	0.000	0.000
67	B	72	LEU	0	0.023	-0.013	16.292	0.019	0.019	0.000	0.000	0.000	0.000
68	B	73	VAL	0	-0.041	-0.022	19.099	0.010	0.010	0.000	0.000	0.000	0.000
69	B	74	ASP	-1	-0.816	-0.914	21.294	-0.080	-0.080	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.028	0.006	21.099	0.012	0.012	0.000	0.000	0.000	0.000
71	B	76	SER	0	0.032	0.012	24.591	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	77	TYR	0	0.059	0.008	22.392	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	78	ASP	-1	-0.883	-0.942	23.761	-0.085	-0.085	0.000	0.000	0.000	0.000
74	B	79	SER	0	0.018	0.003	24.794	0.003	0.003	0.000	0.000	0.000	0.000
75	B	80	ALA	0	-0.002	-0.001	20.217	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	81	LEU	0	-0.014	-0.014	19.792	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.981	-0.981	20.658	-0.051	-0.051	0.000	0.000	0.000	0.000
78	B	83	VAL	0	0.006	0.002	17.260	0.007	0.007	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.033	-0.017	14.760	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.908	0.945	16.424	0.085	0.085	0.000	0.000	0.000	0.000
81	B	86	GLY	0	0.004	0.014	18.914	0.011	0.011	0.000	0.000	0.000	0.000
82	B	87	ILE	0	-0.078	-0.018	12.529	0.013	0.013	0.000	0.000	0.000	0.000
83	B	88	ALA	0	0.074	0.047	15.769	0.000	0.000	0.000	0.000	0.000	0.000
84	B	89	SER	0	0.019	0.009	13.780	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	90	GLU	-1	-0.839	-0.908	11.684	0.141	0.141	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.025	-0.013	11.370	0.046	0.046	0.000	0.000	0.000	0.000
87	B	92	HIS	0	0.009	-0.007	6.525	-0.055	-0.055	0.000	0.000	0.000	0.000
88	B	93	VAL	0	-0.011	-0.008	7.314	0.058	0.058	0.000	0.000	0.000	0.000
89	B	94	VAL	0	-0.010	-0.003	7.177	-0.295	-0.295	0.000	0.000	0.000	0.000
90	B	95	LEU	0	0.021	0.013	7.440	0.224	0.224	0.000	0.000	0.000	0.000
91	B	96	ILE	0	0.007	0.011	8.523	-0.191	-0.191	0.000	0.000	0.000	0.000
92	B	97	LEU	0	-0.007	-0.006	8.444	0.090	0.090	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.898	0.943	11.960	0.230	0.230	0.000	0.000	0.000	0.000
94	B	99	GLY	0	0.022	0.013	14.588	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	100	PRO	0	-0.018	-0.012	15.111	0.039	0.039	0.000	0.000	0.000	0.000
96	B	101	GLU	-1	-0.841	-0.913	18.224	-0.183	-0.183	0.000	0.000	0.000	0.000
97	B	102	GLY	0	-0.012	-0.003	21.856	0.003	0.003	0.000	0.000	0.000	0.000
98	B	103	PHE	0	-0.050	-0.025	18.620	0.000	0.000	0.000	0.000	0.000	0.000
99	B	104	THR	0	-0.043	-0.010	18.633	0.015	0.015	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.040	-0.036	12.179	-0.029	-0.029	0.000	0.000	0.000	0.000
101	B	106	HIS	0	-0.060	-0.041	13.107	0.019	0.019	0.000	0.000	0.000	0.000
102	B	107	LEU	0	-0.024	-0.020	7.834	-0.085	-0.085	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.845	-0.900	11.189	-0.262	-0.262	0.000	0.000	0.000	0.000
104	B	109	MET	0	-0.054	-0.028	9.107	-0.093	-0.093	0.000	0.000	0.000	0.000
105	B	110	THR	0	0.002	0.011	12.525	0.057	0.057	0.000	0.000	0.000	0.000
106	B	111	PHE	0	-0.008	-0.018	14.175	0.024	0.024	0.000	0.000	0.000	0.000
107	B	112	THR	0	0.016	0.001	16.189	0.006	0.006	0.000	0.000	0.000	0.000
108	B	113	GLY	0	-0.005	0.002	18.525	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	114	ASP	-1	-0.917	-0.956	14.472	-0.130	-0.130	0.000	0.000	0.000	0.000
110	B	115	GLY	0	0.001	0.010	15.864	0.024	0.024	0.000	0.000	0.000	0.000
111	B	116	THR	0	-0.068	-0.046	9.937	0.171	0.171	0.000	0.000	0.000	0.000
112	B	117	PRO	0	0.017	0.019	10.918	-0.109	-0.109	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.974	0.979	6.820	0.743	0.743	0.000	0.000	0.000	0.000
114	B	119	THR	0	-0.005	-0.010	5.979	0.155	0.155	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.004	0.009	6.092	-0.674	-0.674	0.000	0.000	0.000	0.000
116	B	121	ARG	1	0.767	0.843	8.053	0.809	0.809	0.000	0.000	0.000	0.000
117	B	122	VAL	0	-0.013	0.004	9.532	0.030	0.030	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.034	-0.041	13.253	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	124	GLN	0	0.013	0.016	15.480	0.036	0.036	0.000	0.000	0.000	0.000
120	B	125	PRO	0	0.046	0.034	19.104	0.006	0.006	0.000	0.000	0.000	0.000

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