FMO DATABASE

FMODB ID: R9218

Calculation Name: 4HOP-C-Xray372

Preferred Name: Nitric-oxide synthase, brain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4HOP

Chain ID: C

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	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	87
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-554368.001623
FMO2-HF: Nuclear repulsion	522214.737381
FMO2-HF: Total energy	-32153.264241
FMO2-MP2: Total energy	-32248.69142

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(C:76:SER)

Summations of interaction energy for fragment #1(C:76:SER)

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.
-11.234	-6.053	2.744	-3.106	-4.816	0.022

Interaction energy analysis for fragmet #1(C:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.009

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	C	78	GLN	0	-0.011	0.006	2.268	-9.044	-5.187	2.169	-2.621	-3.404	0.022
4	C	79	ARG	1	0.896	0.946	3.950	-0.851	-0.748	0.003	-0.031	-0.075	0.000
5	C	80	ARG	1	0.849	0.934	2.377	0.770	1.555	0.566	-0.366	-0.984	0.000
6	C	81	ARG	1	1.006	1.004	5.849	0.601	0.601	0.000	0.000	0.000	0.000
7	C	82	VAL	0	0.007	-0.001	8.403	-0.151	-0.151	0.000	0.000	0.000	0.000
8	C	83	THR	0	-0.030	-0.011	10.986	0.153	0.153	0.000	0.000	0.000	0.000
9	C	84	VAL	0	0.008	0.002	14.364	-0.036	-0.036	0.000	0.000	0.000	0.000
10	C	85	ARG	1	0.887	0.932	16.517	0.369	0.369	0.000	0.000	0.000	0.000
11	C	86	LYS	1	0.906	0.938	19.976	0.249	0.249	0.000	0.000	0.000	0.000
12	C	87	ALA	0	-0.069	-0.036	21.645	0.015	0.015	0.000	0.000	0.000	0.000
13	C	88	ASP	-1	-0.813	-0.890	22.434	-0.281	-0.281	0.000	0.000	0.000	0.000
14	C	89	ALA	0	0.005	0.024	21.333	0.003	0.003	0.000	0.000	0.000	0.000
15	C	90	GLY	0	0.008	0.014	23.442	0.014	0.014	0.000	0.000	0.000	0.000
16	C	91	GLY	0	-0.024	-0.034	23.590	0.017	0.017	0.000	0.000	0.000	0.000
17	C	92	LEU	0	0.008	-0.011	17.823	-0.021	-0.021	0.000	0.000	0.000	0.000
18	C	93	GLY	0	0.047	0.024	18.785	-0.036	-0.036	0.000	0.000	0.000	0.000
19	C	94	ILE	0	0.017	0.010	15.753	-0.037	-0.037	0.000	0.000	0.000	0.000
20	C	95	SER	0	-0.046	-0.016	18.696	0.040	0.040	0.000	0.000	0.000	0.000
21	C	96	ILE	0	0.018	0.014	17.539	-0.036	-0.036	0.000	0.000	0.000	0.000
22	C	97	LYS	1	0.955	0.975	17.644	0.180	0.180	0.000	0.000	0.000	0.000
23	C	98	GLY	0	0.001	0.003	19.409	-0.012	-0.012	0.000	0.000	0.000	0.000
24	C	99	GLY	0	0.040	0.031	20.763	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	100	ARG	1	0.895	0.936	22.533	0.015	0.015	0.000	0.000	0.000	0.000
26	C	101	GLU	-1	-0.821	-0.925	23.882	-0.031	-0.031	0.000	0.000	0.000	0.000
27	C	102	ASN	0	-0.024	-0.007	24.002	0.010	0.010	0.000	0.000	0.000	0.000
28	C	103	LYS	1	0.898	0.945	23.639	-0.043	-0.043	0.000	0.000	0.000	0.000
29	C	104	MET	0	-0.033	-0.010	19.049	0.007	0.007	0.000	0.000	0.000	0.000
30	C	105	PRO	0	0.043	0.029	15.282	0.000	0.000	0.000	0.000	0.000	0.000
31	C	106	ILE	0	0.038	0.022	17.098	-0.019	-0.019	0.000	0.000	0.000	0.000
32	C	107	LEU	0	-0.047	-0.020	13.342	-0.028	-0.028	0.000	0.000	0.000	0.000
33	C	108	ILE	0	0.052	0.029	11.994	0.046	0.046	0.000	0.000	0.000	0.000
34	C	109	SER	0	-0.071	-0.048	14.514	-0.022	-0.022	0.000	0.000	0.000	0.000
35	C	110	LYS	1	0.948	0.965	17.082	0.251	0.251	0.000	0.000	0.000	0.000
36	C	111	ILE	0	0.075	0.045	13.468	0.005	0.005	0.000	0.000	0.000	0.000
37	C	112	PHE	0	-0.078	-0.052	16.910	0.031	0.031	0.000	0.000	0.000	0.000
38	C	113	LYS	1	0.985	0.991	19.708	0.325	0.325	0.000	0.000	0.000	0.000
39	C	114	GLY	0	-0.060	-0.026	20.142	0.036	0.036	0.000	0.000	0.000	0.000
40	C	115	LEU	0	-0.001	0.022	20.873	0.004	0.004	0.000	0.000	0.000	0.000
41	C	116	ALA	0	0.033	0.013	18.699	-0.036	-0.036	0.000	0.000	0.000	0.000
42	C	117	ALA	0	-0.014	-0.014	14.621	-0.049	-0.049	0.000	0.000	0.000	0.000
43	C	118	ASP	-1	-0.810	-0.916	13.910	-0.621	-0.621	0.000	0.000	0.000	0.000
44	C	119	GLN	0	-0.044	-0.024	15.097	-0.058	-0.058	0.000	0.000	0.000	0.000
45	C	120	THR	0	-0.071	-0.030	12.274	-0.057	-0.057	0.000	0.000	0.000	0.000
46	C	121	GLU	-1	-0.952	-0.961	11.842	-0.864	-0.864	0.000	0.000	0.000	0.000
47	C	122	ALA	0	-0.036	-0.016	7.809	-0.286	-0.286	0.000	0.000	0.000	0.000
48	C	123	LEU	0	-0.070	-0.042	7.883	-0.088	-0.088	0.000	0.000	0.000	0.000
49	C	124	PHE	0	0.014	0.010	6.288	0.033	0.033	0.000	0.000	0.000	0.000
50	C	125	VAL	0	-0.018	-0.006	10.266	0.083	0.083	0.000	0.000	0.000	0.000
51	C	126	GLY	0	-0.019	-0.018	10.699	-0.054	-0.054	0.000	0.000	0.000	0.000
52	C	127	ASP	-1	-0.799	-0.891	7.593	-1.529	-1.529	0.000	0.000	0.000	0.000
53	C	128	ALA	0	-0.024	-0.023	10.052	0.120	0.120	0.000	0.000	0.000	0.000
54	C	129	ILE	0	-0.023	-0.026	11.059	-0.040	-0.040	0.000	0.000	0.000	0.000
55	C	130	LEU	0	-0.052	-0.041	9.998	0.100	0.100	0.000	0.000	0.000	0.000
56	C	131	SER	0	0.002	0.012	13.847	0.021	0.021	0.000	0.000	0.000	0.000
57	C	132	VAL	0	0.006	-0.002	15.091	-0.069	-0.069	0.000	0.000	0.000	0.000
58	C	133	ASN	0	-0.013	-0.018	17.414	0.002	0.002	0.000	0.000	0.000	0.000
59	C	134	GLY	0	-0.009	-0.002	17.301	0.018	0.018	0.000	0.000	0.000	0.000
60	C	135	GLU	-1	-0.921	-0.941	18.456	-0.044	-0.044	0.000	0.000	0.000	0.000
61	C	136	ASP	-1	-0.838	-0.926	17.467	0.012	0.012	0.000	0.000	0.000	0.000
62	C	137	LEU	0	-0.028	-0.033	17.399	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	138	SER	0	-0.083	-0.052	15.812	0.006	0.006	0.000	0.000	0.000	0.000
64	C	139	SER	0	-0.045	-0.016	17.192	0.015	0.015	0.000	0.000	0.000	0.000
65	C	140	ALA	0	0.043	0.042	20.333	0.001	0.001	0.000	0.000	0.000	0.000
66	C	141	THR	0	-0.027	-0.025	22.206	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	142	PHE	0	0.008	-0.008	23.045	-0.015	-0.015	0.000	0.000	0.000	0.000
68	C	143	ASP	-1	-0.928	-0.972	24.307	-0.091	-0.091	0.000	0.000	0.000	0.000
69	C	144	GLU	-1	-0.808	-0.900	24.430	-0.042	-0.042	0.000	0.000	0.000	0.000
70	C	145	ALA	0	0.022	0.016	20.285	-0.011	-0.011	0.000	0.000	0.000	0.000
71	C	146	VAL	0	-0.030	-0.018	22.010	-0.021	-0.021	0.000	0.000	0.000	0.000
72	C	147	GLN	0	0.002	-0.004	24.237	-0.008	-0.008	0.000	0.000	0.000	0.000
73	C	148	ALA	0	0.034	0.021	21.740	-0.003	-0.003	0.000	0.000	0.000	0.000
74	C	149	LEU	0	0.001	-0.014	18.213	-0.015	-0.015	0.000	0.000	0.000	0.000
75	C	150	LYS	1	0.916	0.975	22.265	0.110	0.110	0.000	0.000	0.000	0.000
76	C	151	LYS	1	0.884	0.968	25.597	0.095	0.095	0.000	0.000	0.000	0.000
77	C	152	THR	0	-0.012	0.016	20.833	-0.009	-0.009	0.000	0.000	0.000	0.000
78	C	153	GLY	0	0.014	0.004	24.057	0.008	0.008	0.000	0.000	0.000	0.000
79	C	154	LYS	1	0.940	0.942	23.952	0.164	0.164	0.000	0.000	0.000	0.000
80	C	155	GLU	-1	-0.891	-0.952	19.369	-0.347	-0.347	0.000	0.000	0.000	0.000
81	C	156	VAL	0	-0.035	-0.020	17.473	0.032	0.032	0.000	0.000	0.000	0.000
82	C	157	VAL	0	0.023	0.021	14.104	-0.057	-0.057	0.000	0.000	0.000	0.000
83	C	158	LEU	0	0.010	0.010	12.618	0.071	0.071	0.000	0.000	0.000	0.000
84	C	159	GLU	-1	-0.874	-0.924	10.169	-0.263	-0.263	0.000	0.000	0.000	0.000
85	C	160	VAL	0	0.010	0.018	6.944	0.104	0.104	0.000	0.000	0.000	0.000
86	C	161	LYS	1	0.977	0.969	6.454	-0.155	-0.155	0.000	0.000	0.000	0.000
87	C	162	TYR	0	0.034	0.041	3.320	0.119	0.555	0.006	-0.088	-0.353	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:76:SER)