FMO DATABASE

FMODB ID: K95R3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-915698.50048
FMO2-HF: Nuclear repulsion	871284.022038
FMO2-HF: Total energy	-44414.478442
FMO2-MP2: Total energy	-44547.04775

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.
-14.865	-4.299	6.292	-4.698	-12.161	-0.012

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 : 0.025 / q_NPA : -0.001

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	B	8	VAL	0	-0.012	0.015	3.259	-2.822	-0.244	0.020	-1.071	-1.527	0.000
4	B	9	GLN	0	0.011	0.004	4.710	0.771	0.873	-0.001	-0.014	-0.087	0.000
5	B	10	GLN	0	0.031	0.012	8.508	-0.129	-0.129	0.000	0.000	0.000	0.000
6	B	11	ILE	0	-0.019	0.002	11.634	0.073	0.073	0.000	0.000	0.000	0.000
7	B	12	GLN	0	0.006	-0.012	14.154	0.064	0.064	0.000	0.000	0.000	0.000
8	B	13	PRO	0	0.051	0.019	15.893	-0.044	-0.044	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.025	0.015	15.825	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	15	VAL	0	-0.023	0.004	13.478	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	16	ILE	0	0.024	0.011	7.453	0.022	0.022	0.000	0.000	0.000	0.000
12	B	17	SER	0	0.001	0.001	8.293	0.038	0.038	0.000	0.000	0.000	0.000
13	B	18	VAL	0	0.039	0.008	2.756	-1.007	-0.498	0.175	-0.126	-0.557	0.000
14	B	19	ARG	1	0.954	0.994	3.315	-0.266	0.508	0.024	-0.191	-0.607	0.000
15	B	20	LEU	0	-0.006	-0.003	2.813	-5.930	-2.230	0.929	-1.858	-2.772	-0.018
16	B	21	PHE	0	0.012	0.012	4.163	0.334	0.469	-0.001	-0.009	-0.125	0.000
17	B	22	LYS	1	0.868	0.921	6.410	0.075	0.075	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.893	0.941	4.898	0.531	0.531	0.000	0.000	0.000	0.000
19	B	24	LYS	1	0.983	0.988	10.129	-0.072	-0.072	0.000	0.000	0.000	0.000
20	B	25	VAL	0	0.012	0.005	12.977	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	26	GLY	0	0.035	0.021	12.586	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	27	GLY	0	-0.009	0.000	12.150	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	28	LEU	0	0.018	-0.016	8.060	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	29	GLY	0	0.004	0.007	8.775	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	30	PHE	0	-0.006	-0.009	10.032	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	31	LEU	0	-0.007	0.016	13.422	0.011	0.011	0.000	0.000	0.000	0.000
27	B	32	VAL	0	-0.011	-0.013	16.121	-0.021	-0.021	0.000	0.000	0.000	0.000
28	B	33	LYS	1	0.931	0.974	18.589	0.176	0.176	0.000	0.000	0.000	0.000
29	B	34	GLU	-1	-0.857	-0.938	21.410	-0.143	-0.143	0.000	0.000	0.000	0.000
30	B	35	ARG	1	0.790	0.905	20.353	0.176	0.176	0.000	0.000	0.000	0.000
31	B	36	VAL	0	0.017	0.000	24.555	0.008	0.008	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.010	-0.008	26.417	0.007	0.007	0.000	0.000	0.000	0.000
33	B	38	LYS	1	0.944	0.988	24.436	0.094	0.094	0.000	0.000	0.000	0.000
34	B	39	PRO	0	0.017	-0.012	19.967	0.003	0.003	0.000	0.000	0.000	0.000
35	B	40	PRO	0	-0.009	0.020	21.219	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	41	VAL	0	0.027	0.014	17.208	0.005	0.005	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.036	-0.009	17.491	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	43	ILE	0	0.007	0.000	11.645	0.019	0.019	0.000	0.000	0.000	0.000
39	B	44	SER	0	-0.031	-0.021	15.940	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	45	ASP	-1	-0.882	-0.941	16.981	-0.188	-0.188	0.000	0.000	0.000	0.000
41	B	46	LEU	0	-0.014	0.000	11.201	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	47	ILE	0	0.021	0.014	12.599	0.007	0.007	0.000	0.000	0.000	0.000
43	B	48	ARG	1	1.013	1.004	11.756	0.232	0.232	0.000	0.000	0.000	0.000
44	B	49	GLY	0	-0.050	-0.017	9.853	0.022	0.022	0.000	0.000	0.000	0.000
45	B	50	GLY	0	0.004	0.003	9.186	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.043	-0.033	4.949	-0.045	-0.045	0.000	0.000	0.000	0.000
47	B	52	ALA	0	0.032	0.011	4.916	0.352	0.452	-0.001	-0.002	-0.096	0.000
48	B	53	GLU	-1	-0.853	-0.927	7.286	-0.246	-0.246	0.000	0.000	0.000	0.000
49	B	54	GLN	0	0.018	0.000	4.466	-0.312	-0.188	-0.001	-0.009	-0.115	0.000
50	B	55	SER	0	-0.058	-0.023	2.661	-3.948	-1.694	3.560	-2.250	-3.564	0.008
51	B	56	GLY	0	0.001	0.008	3.607	-1.307	-1.700	0.103	1.334	-1.045	0.000
52	B	57	LEU	0	-0.047	-0.028	2.422	-1.448	-0.765	1.485	-0.502	-1.666	-0.002
53	B	58	ILE	0	-0.025	-0.012	5.973	-0.064	-0.064	0.000	0.000	0.000	0.000
54	B	59	GLN	0	-0.012	-0.003	8.973	0.078	0.078	0.000	0.000	0.000	0.000
55	B	60	ALA	0	0.007	0.007	12.756	0.000	0.000	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.010	-0.013	15.819	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.717	-0.858	11.253	-0.516	-0.516	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.015	-0.003	14.588	0.030	0.030	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.010	-0.002	13.019	-0.037	-0.037	0.000	0.000	0.000	0.000
60	B	65	LEU	0	-0.023	-0.017	14.383	0.050	0.050	0.000	0.000	0.000	0.000
61	B	66	ALA	0	0.007	-0.002	14.032	0.050	0.050	0.000	0.000	0.000	0.000
62	B	67	VAL	0	0.020	0.020	12.440	-0.085	-0.085	0.000	0.000	0.000	0.000
63	B	68	ASN	0	-0.026	-0.025	11.738	0.018	0.018	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.908	-0.947	13.336	-0.082	-0.082	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.961	0.980	16.366	0.107	0.107	0.000	0.000	0.000	0.000
66	B	71	PRO	0	0.025	0.012	17.105	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	72	LEU	0	0.015	-0.018	16.375	0.019	0.019	0.000	0.000	0.000	0.000
68	B	73	VAL	0	-0.048	-0.026	19.081	0.011	0.011	0.000	0.000	0.000	0.000
69	B	74	ASP	-1	-0.903	-0.960	21.300	-0.086	-0.086	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.023	0.011	21.198	0.011	0.011	0.000	0.000	0.000	0.000
71	B	76	SER	0	0.004	-0.007	24.616	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	77	TYR	0	0.076	0.021	22.514	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	78	ASP	-1	-0.871	-0.938	23.795	-0.095	-0.095	0.000	0.000	0.000	0.000
74	B	79	SER	0	0.012	0.003	24.776	0.002	0.002	0.000	0.000	0.000	0.000
75	B	80	ALA	0	-0.004	-0.002	20.248	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	81	LEU	0	-0.023	-0.020	19.835	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.971	-0.968	20.516	-0.070	-0.070	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.012	-0.008	17.264	0.005	0.005	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.031	-0.019	14.642	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.914	0.947	16.314	0.098	0.098	0.000	0.000	0.000	0.000
81	B	86	GLY	0	-0.001	0.011	18.838	0.010	0.010	0.000	0.000	0.000	0.000
82	B	87	ILE	0	-0.070	-0.011	12.424	0.012	0.012	0.000	0.000	0.000	0.000
83	B	88	ALA	0	0.062	0.043	15.783	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	89	SER	0	0.004	0.004	13.739	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	90	GLU	-1	-0.956	-0.981	11.773	0.129	0.129	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.032	-0.022	11.453	0.044	0.044	0.000	0.000	0.000	0.000
87	B	92	HIS	0	-0.013	-0.017	6.269	-0.177	-0.177	0.000	0.000	0.000	0.000
88	B	93	VAL	0	-0.016	-0.005	7.314	0.073	0.073	0.000	0.000	0.000	0.000
89	B	94	VAL	0	-0.013	-0.003	7.239	-0.337	-0.337	0.000	0.000	0.000	0.000
90	B	95	LEU	0	0.018	0.010	7.467	0.238	0.238	0.000	0.000	0.000	0.000
91	B	96	ILE	0	0.008	0.016	8.522	-0.186	-0.186	0.000	0.000	0.000	0.000
92	B	97	LEU	0	-0.007	-0.011	8.290	0.085	0.085	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.926	0.966	11.939	0.229	0.229	0.000	0.000	0.000	0.000
94	B	99	GLY	0	0.011	0.005	14.544	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	100	PRO	0	-0.006	-0.007	15.070	0.034	0.034	0.000	0.000	0.000	0.000
96	B	101	GLU	-1	-0.863	-0.934	18.182	-0.172	-0.172	0.000	0.000	0.000	0.000
97	B	102	GLY	0	-0.014	-0.004	21.813	0.003	0.003	0.000	0.000	0.000	0.000
98	B	103	PHE	0	-0.060	-0.030	18.611	0.001	0.001	0.000	0.000	0.000	0.000
99	B	104	THR	0	-0.028	-0.008	18.665	0.009	0.009	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.053	-0.032	12.261	-0.016	-0.016	0.000	0.000	0.000	0.000
101	B	106	HIS	0	-0.058	-0.046	13.081	0.008	0.008	0.000	0.000	0.000	0.000
102	B	107	LEU	0	-0.022	-0.015	7.674	-0.081	-0.081	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.847	-0.897	11.182	-0.216	-0.216	0.000	0.000	0.000	0.000
104	B	109	MET	0	-0.047	-0.020	9.199	-0.082	-0.082	0.000	0.000	0.000	0.000
105	B	110	THR	0	0.008	0.014	12.537	0.052	0.052	0.000	0.000	0.000	0.000
106	B	111	PHE	0	-0.013	-0.019	14.206	0.023	0.023	0.000	0.000	0.000	0.000
107	B	112	THR	0	0.025	0.006	16.101	0.005	0.005	0.000	0.000	0.000	0.000
108	B	113	GLY	0	-0.006	-0.005	18.469	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	114	ASP	-1	-0.925	-0.957	14.204	-0.121	-0.121	0.000	0.000	0.000	0.000
110	B	115	GLY	0	-0.009	0.006	15.869	0.021	0.021	0.000	0.000	0.000	0.000
111	B	116	THR	0	-0.064	-0.042	9.834	0.172	0.172	0.000	0.000	0.000	0.000
112	B	117	PRO	0	0.015	0.014	10.915	-0.111	-0.111	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.974	0.980	6.731	0.842	0.842	0.000	0.000	0.000	0.000
114	B	119	THR	0	-0.003	-0.008	5.943	0.149	0.149	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.010	0.013	6.137	-0.599	-0.599	0.000	0.000	0.000	0.000
116	B	121	ARG	1	0.779	0.873	8.077	0.729	0.729	0.000	0.000	0.000	0.000
117	B	122	VAL	0	0.003	0.013	9.686	0.031	0.031	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.022	-0.022	13.463	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	124	GLN	0	0.019	0.017	15.511	0.020	0.020	0.000	0.000	0.000	0.000
120	B	125	PRO	0	0.048	0.037	19.207	0.005	0.005	0.000	0.000	0.000	0.000

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