FMO DATABASE

FMODB ID: VQ931

Calculation Name: 1NWA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NWA

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJM5

Base Structure: X-ray

Registration Date: 2023-09-23

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1796709.993767
FMO2-HF: Nuclear repulsion	1729939.301977
FMO2-HF: Total energy	-66770.69179
FMO2-MP2: Total energy	-66968.264191

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:-1:ARG)

Summations of interaction energy for fragment #1(A:-1:ARG)

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.
-40.572	-35.419	0.243	-2.947	-2.448	-0.013

Interaction energy analysis for fragmet #1(A:-1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.974

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	1	MET	0	0.033	0.022	3.818	0.302	3.232	-0.025	-1.684	-1.220	0.001
4	A	2	THR	0	0.023	0.010	6.685	1.277	1.277	0.000	0.000	0.000	0.000
5	A	3	SER	0	-0.064	-0.022	2.794	-7.713	-5.549	0.269	-1.257	-1.176	-0.014
6	A	4	ASN	0	0.051	0.017	5.024	3.434	3.493	-0.001	-0.006	-0.052	0.000
7	A	5	GLN	0	-0.009	-0.001	6.853	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.935	0.983	9.294	20.906	20.906	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.013	0.010	12.052	0.467	0.467	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.036	0.023	15.615	-0.245	-0.245	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.032	0.001	18.700	0.373	0.373	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.052	0.026	21.977	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.079	0.028	25.549	0.159	0.159	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.017	0.020	28.564	0.273	0.273	0.000	0.000	0.000	0.000
15	A	13	CYS	0	-0.018	0.018	29.906	-0.294	-0.294	0.000	0.000	0.000	0.000
16	A	14	PHE	0	0.021	-0.001	26.643	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	15	TRP	0	0.002	-0.018	27.639	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.070	0.035	29.292	-0.164	-0.164	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.024	-0.010	24.528	-0.184	-0.184	0.000	0.000	0.000	0.000
20	A	18	GLN	0	0.018	-0.007	22.533	0.161	0.161	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.888	-0.944	25.020	-10.911	-10.911	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.011	-0.003	27.310	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	21	ILE	0	-0.008	-0.015	20.864	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.795	0.896	21.662	12.209	12.209	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.027	-0.009	22.180	-0.668	-0.668	0.000	0.000	0.000	0.000
26	A	24	GLN	0	-0.031	-0.001	21.426	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	25	PRO	0	0.026	-0.001	20.819	-0.637	-0.637	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.039	0.008	16.828	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.029	-0.008	15.504	-1.301	-1.301	0.000	0.000	0.000	0.000
30	A	28	VAL	0	-0.041	-0.013	12.154	0.100	0.100	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.012	-0.016	14.936	0.638	0.638	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.007	0.003	16.661	0.302	0.302	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.808	0.892	16.640	16.601	16.601	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.017	-0.005	21.084	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.058	0.016	23.602	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.056	-0.034	24.533	0.479	0.479	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.029	-0.037	21.589	-0.445	-0.445	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.083	0.043	23.733	0.355	0.355	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.047	-0.033	25.119	0.373	0.373	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.003	0.009	26.880	-0.332	-0.332	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.038	-0.013	28.205	-0.154	-0.154	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.060	0.036	26.582	-0.251	-0.251	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.048	-0.028	26.324	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.025	0.013	27.323	0.328	0.328	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.025	0.000	28.402	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	44	TYR	0	0.026	0.001	30.966	0.310	0.310	0.000	0.000	0.000	0.000
47	A	45	ARG	1	0.904	0.945	32.888	8.308	8.308	0.000	0.000	0.000	0.000
48	A	46	ASN	0	-0.022	-0.012	33.564	0.418	0.418	0.000	0.000	0.000	0.000
49	A	47	HIS	1	0.892	0.941	30.081	9.062	9.062	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.025	0.017	31.080	-0.160	-0.160	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.017	-0.017	31.099	0.043	0.043	0.000	0.000	0.000	0.000
52	A	50	HIS	0	-0.022	-0.008	25.420	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.016	-0.004	26.652	0.352	0.352	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.912	-0.967	26.819	-9.855	-9.855	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.035	-0.030	22.811	0.075	0.075	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.008	-0.009	20.649	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.841	-0.891	15.704	-18.220	-18.220	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.004	-0.013	16.166	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.024	-0.015	10.900	-0.901	-0.901	0.000	0.000	0.000	0.000
60	A	58	PHE	0	0.004	-0.013	12.139	0.735	0.735	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.772	-0.876	11.063	-24.901	-24.901	0.000	0.000	0.000	0.000
62	A	60	PRO	0	-0.070	-0.041	8.872	1.505	1.505	0.000	0.000	0.000	0.000
63	A	61	THR	0	-0.074	-0.041	11.419	0.919	0.919	0.000	0.000	0.000	0.000
64	A	62	VAL	0	-0.053	-0.005	13.974	0.978	0.978	0.000	0.000	0.000	0.000
65	A	63	THR	0	0.006	0.002	15.556	1.196	1.196	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.833	-0.905	14.997	-14.927	-14.927	0.000	0.000	0.000	0.000
67	A	65	TYR	0	0.044	0.009	14.827	0.435	0.435	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.788	0.869	16.566	11.459	11.459	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.014	-0.024	19.559	0.814	0.814	0.000	0.000	0.000	0.000
70	A	68	LEU	0	-0.001	0.007	16.405	0.464	0.464	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.016	-0.006	19.936	0.504	0.504	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.779	-0.859	22.260	-10.494	-10.494	0.000	0.000	0.000	0.000
73	A	71	PHE	0	0.021	0.005	23.652	0.451	0.451	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.021	0.005	23.449	0.338	0.338	0.000	0.000	0.000	0.000
75	A	73	PHE	0	0.003	-0.003	25.291	0.328	0.328	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.004	0.016	28.064	0.128	0.128	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.014	-0.017	26.251	0.345	0.345	0.000	0.000	0.000	0.000
78	A	76	HIS	0	-0.018	0.015	27.831	0.238	0.238	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.831	-0.902	31.375	-8.029	-8.029	0.000	0.000	0.000	0.000
80	A	78	PRO	0	0.007	0.018	30.287	0.016	0.016	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.031	-0.031	32.166	0.074	0.074	0.000	0.000	0.000	0.000
82	A	80	THR	0	-0.056	-0.021	35.361	0.245	0.245	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.961	0.975	35.069	7.230	7.230	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.908	-0.960	34.416	-8.141	-8.141	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.933	0.949	35.337	7.459	7.459	0.000	0.000	0.000	0.000
86	A	84	GLN	0	0.019	0.034	32.861	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.073	0.042	35.591	0.031	0.031	0.000	0.000	0.000	0.000
88	A	86	ASN	0	-0.062	-0.047	38.564	0.208	0.208	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.829	-0.861	36.187	-8.092	-8.092	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.916	0.948	37.427	6.824	6.824	0.000	0.000	0.000	0.000
91	A	89	GLY	0	0.036	0.004	37.269	0.052	0.052	0.000	0.000	0.000	0.000
92	A	90	THR	0	0.017	0.001	33.135	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.031	0.038	31.716	-0.321	-0.321	0.000	0.000	0.000	0.000
94	A	92	TYR	0	-0.007	0.006	30.908	-0.200	-0.200	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.821	0.911	28.183	9.769	9.769	0.000	0.000	0.000	0.000
96	A	94	SER	0	-0.030	-0.021	28.700	-0.311	-0.311	0.000	0.000	0.000	0.000
97	A	95	ALA	0	-0.006	-0.010	25.466	0.196	0.196	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.008	0.004	20.400	-0.272	-0.272	0.000	0.000	0.000	0.000
99	A	97	PHE	0	0.006	-0.010	19.992	0.242	0.242	0.000	0.000	0.000	0.000
100	A	98	TYR	0	-0.008	0.005	17.164	-0.380	-0.380	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.032	-0.006	12.237	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	100	ASP	-1	-0.870	-0.935	11.506	-17.922	-17.922	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.838	-0.937	14.168	-11.666	-11.666	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.010	-0.002	12.894	1.152	1.152	0.000	0.000	0.000	0.000
105	A	103	GLN	0	0.013	-0.003	12.913	1.146	1.146	0.000	0.000	0.000	0.000
106	A	104	LYS	1	0.962	1.001	16.618	11.726	11.726	0.000	0.000	0.000	0.000
107	A	105	ARG	1	0.873	0.926	19.350	12.439	12.439	0.000	0.000	0.000	0.000
108	A	106	ILE	0	0.046	0.036	16.563	0.375	0.375	0.000	0.000	0.000	0.000
109	A	107	ALA	0	-0.003	-0.008	20.490	0.379	0.379	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.022	-0.011	22.197	0.398	0.398	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.886	-0.935	23.532	-10.401	-10.401	0.000	0.000	0.000	0.000
112	A	110	THR	0	-0.110	-0.073	22.997	0.217	0.217	0.000	0.000	0.000	0.000
113	A	111	ILE	0	0.013	0.007	25.645	0.271	0.271	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.006	0.009	28.226	0.325	0.325	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.791	-0.885	27.891	-9.396	-9.396	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.054	-0.027	28.837	0.244	0.244	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.884	-0.945	31.393	-8.063	-8.063	0.000	0.000	0.000	0.000
118	A	116	ALA	0	-0.050	-0.022	33.533	0.262	0.262	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.089	-0.045	33.835	0.225	0.225	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.004	0.001	35.814	0.172	0.172	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.075	-0.031	34.813	0.145	0.145	0.000	0.000	0.000	0.000
122	A	120	TRP	0	-0.018	-0.015	30.613	0.029	0.029	0.000	0.000	0.000	0.000
123	A	121	PRO	0	-0.022	-0.016	36.496	0.135	0.135	0.000	0.000	0.000	0.000
124	A	122	GLY	0	-0.001	0.001	37.893	0.236	0.236	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.896	0.957	35.262	7.803	7.803	0.000	0.000	0.000	0.000
126	A	124	VAL	0	0.048	0.027	29.936	0.016	0.016	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.128	-0.077	33.007	0.073	0.073	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.034	-0.030	26.472	0.013	0.013	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.829	-0.876	26.198	-10.057	-10.057	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.009	-0.012	22.477	-0.347	-0.347	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.049	-0.057	23.111	0.282	0.282	0.000	0.000	0.000	0.000
132	A	130	PRO	0	-0.029	-0.003	19.406	-0.366	-0.366	0.000	0.000	0.000	0.000
133	A	131	ALA	0	-0.006	-0.006	16.484	0.362	0.362	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.009	0.003	18.077	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.938	-0.959	18.611	-13.659	-13.659	0.000	0.000	0.000	0.000
136	A	134	PHE	0	-0.018	-0.006	18.745	0.400	0.400	0.000	0.000	0.000	0.000
137	A	135	TRP	0	-0.033	-0.015	20.644	-0.468	-0.468	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.889	-0.924	19.969	-14.528	-14.528	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.009	-0.005	23.292	0.437	0.437	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.715	-0.853	25.573	-10.506	-10.506	0.000	0.000	0.000	0.000
141	A	139	PRO	0	0.062	0.013	26.279	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-1.002	-0.996	27.525	-9.125	-9.125	0.000	0.000	0.000	0.000
143	A	141	HIS	0	0.054	0.022	28.979	0.095	0.095	0.000	0.000	0.000	0.000
144	A	142	GLN	0	-0.008	0.011	23.695	-0.311	-0.311	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.805	-0.896	23.863	-12.666	-12.666	0.000	0.000	0.000	0.000
146	A	144	TYR	0	-0.026	-0.001	26.785	0.364	0.364	0.000	0.000	0.000	0.000
147	A	145	LEU	0	0.000	-0.006	30.392	0.227	0.227	0.000	0.000	0.000	0.000
148	A	146	GLN	0	-0.042	-0.021	26.533	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.807	0.915	28.260	10.625	10.625	0.000	0.000	0.000	0.000
150	A	148	TYR	0	-0.053	-0.032	31.596	0.237	0.237	0.000	0.000	0.000	0.000
151	A	149	PRO	0	0.057	0.027	34.233	0.078	0.078	0.000	0.000	0.000	0.000
152	A	150	ASN	0	-0.073	-0.025	35.302	0.045	0.045	0.000	0.000	0.000	0.000
153	A	151	GLY	0	-0.004	0.004	36.702	0.212	0.212	0.000	0.000	0.000	0.000
154	A	152	TYR	0	-0.080	-0.081	36.017	0.094	0.094	0.000	0.000	0.000	0.000
155	A	153	THR	0	0.072	0.014	33.370	-0.306	-0.306	0.000	0.000	0.000	0.000
156	A	154	CYS	0	-0.040	-0.010	34.956	0.221	0.221	0.000	0.000	0.000	0.000
157	A	155	HIS	0	-0.069	-0.029	30.800	0.052	0.052	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.007	-0.015	33.206	0.060	0.060	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.035	0.025	30.191	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	158	ARG	1	0.904	0.981	32.725	8.826	8.826	0.000	0.000	0.000	0.000
161	A	159	PRO	0	-0.021	-0.032	33.786	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	160	GLY	0	-0.003	-0.005	34.703	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	161	TRP	0	-0.044	-0.003	32.594	0.066	0.066	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.996	0.991	30.918	8.599	8.599	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.050	0.028	27.832	0.287	0.287	0.000	0.000	0.000	0.000
166	A	164	PRO	0	-0.070	-0.033	30.273	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.931	0.953	29.840	8.348	8.348	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.895	0.954	21.738	11.855	11.855	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ARG)