FMO DATABASE

FMODB ID: G5J31

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	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	168
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1801311.591675
FMO2-HF: Nuclear repulsion	1734540.270108
FMO2-HF: Total energy	-66771.321567
FMO2-MP2: Total energy	-66969.02877

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.
-43.395	-47.525	13.328	-5.091	-4.107	0.022

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 : 0.989 / q_NPA : 0.995

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	0.014	0.008	3.825	2.642	4.497	-0.011	-0.998	-0.845	0.001
4	A	2	THR	0	0.025	0.016	6.372	1.821	1.821	0.000	0.000	0.000	0.000
5	A	3	SER	0	-0.056	-0.046	1.923	-13.083	-19.127	13.340	-4.079	-3.217	0.021
6	A	4	ASN	0	0.011	0.003	5.033	0.858	0.917	-0.001	-0.014	-0.045	0.000
7	A	5	GLN	0	-0.008	0.009	7.249	0.320	0.320	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.834	0.905	9.454	18.928	18.928	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.018	0.012	11.963	0.295	0.295	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.013	0.007	15.468	-0.280	-0.280	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.021	0.009	18.513	0.296	0.296	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.044	0.012	21.949	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.078	0.028	25.608	0.084	0.084	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.023	0.014	28.977	0.244	0.244	0.000	0.000	0.000	0.000
15	A	13	CYS	0	-0.048	-0.004	30.100	-0.289	-0.289	0.000	0.000	0.000	0.000
16	A	14	PHE	0	-0.001	-0.011	26.472	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	15	TRP	0	-0.004	-0.021	27.537	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.067	0.032	29.259	-0.160	-0.160	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.047	-0.015	25.038	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	18	GLN	0	0.000	-0.022	22.626	0.139	0.139	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.875	-0.931	25.036	-10.840	-10.840	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.004	0.008	27.322	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	21	ILE	0	0.006	-0.005	21.068	-0.214	-0.214	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.761	0.864	21.523	11.861	11.861	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.036	-0.012	22.167	-0.486	-0.486	0.000	0.000	0.000	0.000
26	A	24	GLN	0	-0.025	-0.001	21.464	0.014	0.014	0.000	0.000	0.000	0.000
27	A	25	PRO	0	0.021	-0.001	20.729	-0.589	-0.589	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.041	0.012	16.628	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.019	0.002	15.407	-1.169	-1.169	0.000	0.000	0.000	0.000
30	A	28	VAL	0	-0.053	-0.026	12.552	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.019	-0.016	15.225	0.282	0.282	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.014	0.004	16.804	0.294	0.294	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.803	0.887	16.234	15.950	15.950	0.000	0.000	0.000	0.000
34	A	32	VAL	0	0.016	0.004	21.090	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.043	0.014	23.393	-0.211	-0.211	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.038	-0.026	24.139	0.442	0.442	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.013	-0.024	20.862	-0.409	-0.409	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.065	0.035	22.966	0.393	0.393	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.005	-0.015	24.647	0.442	0.442	0.000	0.000	0.000	0.000
40	A	38	ASN	0	-0.013	-0.001	26.520	-0.324	-0.324	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.024	0.005	28.577	0.140	0.140	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.059	0.031	26.040	-0.263	-0.263	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.057	-0.043	26.056	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.032	0.012	26.739	0.306	0.306	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.007	-0.010	27.745	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	44	TYR	0	-0.026	-0.024	30.294	0.281	0.281	0.000	0.000	0.000	0.000
47	A	45	ARG	1	0.910	0.947	32.267	8.277	8.277	0.000	0.000	0.000	0.000
48	A	46	ASN	0	-0.007	-0.010	33.443	0.288	0.288	0.000	0.000	0.000	0.000
49	A	47	HIS	1	0.897	0.953	29.276	8.964	8.964	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.033	0.021	30.314	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.022	-0.027	30.625	0.021	0.021	0.000	0.000	0.000	0.000
52	A	50	HIS	0	-0.042	-0.002	24.666	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.004	0.002	26.314	0.308	0.308	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.802	-0.905	26.694	-9.503	-9.503	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.040	-0.023	22.838	0.059	0.059	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.020	-0.011	20.904	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.798	-0.847	15.406	-17.447	-17.447	0.000	0.000	0.000	0.000
58	A	56	ILE	0	0.001	-0.009	16.472	0.069	0.069	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.008	-0.006	11.112	-0.703	-0.703	0.000	0.000	0.000	0.000
60	A	58	PHE	0	0.002	-0.011	12.412	0.725	0.725	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.752	-0.858	11.162	-23.029	-23.029	0.000	0.000	0.000	0.000
62	A	60	PRO	0	-0.051	-0.031	8.860	1.177	1.177	0.000	0.000	0.000	0.000
63	A	61	THR	0	-0.096	-0.071	11.508	0.581	0.581	0.000	0.000	0.000	0.000
64	A	62	VAL	0	-0.044	-0.010	14.232	0.955	0.955	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.030	-0.009	15.857	1.081	1.081	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.768	-0.862	15.356	-14.194	-14.194	0.000	0.000	0.000	0.000
67	A	65	TYR	0	0.041	0.007	14.735	0.739	0.739	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.783	0.872	16.695	11.136	11.136	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.002	-0.020	19.703	0.747	0.747	0.000	0.000	0.000	0.000
70	A	68	LEU	0	-0.029	-0.004	16.677	0.465	0.465	0.000	0.000	0.000	0.000
71	A	69	LEU	0	0.006	0.004	19.947	0.438	0.438	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.779	-0.863	22.378	-10.250	-10.250	0.000	0.000	0.000	0.000
73	A	71	PHE	0	0.032	0.011	24.168	0.403	0.403	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.028	0.013	23.776	0.297	0.297	0.000	0.000	0.000	0.000
75	A	73	PHE	0	0.001	-0.010	24.858	0.319	0.319	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.002	0.018	28.350	0.137	0.137	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.021	-0.008	26.387	0.322	0.322	0.000	0.000	0.000	0.000
78	A	76	HIS	0	0.006	0.011	28.050	0.242	0.242	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.827	-0.903	31.617	-7.910	-7.910	0.000	0.000	0.000	0.000
80	A	78	PRO	0	0.019	0.023	30.233	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.034	-0.040	32.001	0.057	0.057	0.000	0.000	0.000	0.000
82	A	80	THR	0	-0.054	-0.026	35.383	0.198	0.198	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.953	0.974	35.089	7.225	7.225	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.897	-0.964	34.201	-8.008	-8.008	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.920	0.961	34.889	7.377	7.377	0.000	0.000	0.000	0.000
86	A	84	GLN	0	0.072	0.067	33.068	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.034	0.017	35.544	0.053	0.053	0.000	0.000	0.000	0.000
88	A	86	ASN	0	0.002	-0.012	38.912	0.260	0.260	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.722	-0.805	35.016	-8.146	-8.146	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.835	0.898	37.601	6.887	6.887	0.000	0.000	0.000	0.000
91	A	89	GLY	0	0.034	0.013	36.873	0.039	0.039	0.000	0.000	0.000	0.000
92	A	90	THR	0	0.017	0.001	32.661	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.020	0.029	31.104	-0.302	-0.302	0.000	0.000	0.000	0.000
94	A	92	TYR	0	-0.053	-0.039	30.552	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.755	0.860	27.546	9.687	9.687	0.000	0.000	0.000	0.000
96	A	94	SER	0	-0.007	-0.006	28.751	-0.299	-0.299	0.000	0.000	0.000	0.000
97	A	95	ALA	0	-0.030	-0.019	25.148	0.162	0.162	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.005	0.001	20.313	-0.241	-0.241	0.000	0.000	0.000	0.000
99	A	97	PHE	0	-0.003	-0.004	19.441	0.205	0.205	0.000	0.000	0.000	0.000
100	A	98	TYR	0	-0.005	0.009	16.689	-0.674	-0.674	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.022	-0.012	11.637	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	100	ASP	-1	-0.838	-0.906	11.391	-17.430	-17.430	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.726	-0.858	13.555	-11.456	-11.456	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.017	-0.004	11.284	0.895	0.895	0.000	0.000	0.000	0.000
105	A	103	GLN	0	0.015	0.002	11.811	1.278	1.278	0.000	0.000	0.000	0.000
106	A	104	LYS	1	0.850	0.929	16.115	12.203	12.203	0.000	0.000	0.000	0.000
107	A	105	ARG	1	0.824	0.904	18.752	12.391	12.391	0.000	0.000	0.000	0.000
108	A	106	ILE	0	0.082	0.046	16.160	0.379	0.379	0.000	0.000	0.000	0.000
109	A	107	ALA	0	0.004	0.018	20.110	0.383	0.383	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.019	-0.007	21.983	0.430	0.430	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.873	-0.948	22.124	-10.575	-10.575	0.000	0.000	0.000	0.000
112	A	110	THR	0	-0.095	-0.077	22.807	0.174	0.174	0.000	0.000	0.000	0.000
113	A	111	ILE	0	0.010	0.003	25.417	0.303	0.303	0.000	0.000	0.000	0.000
114	A	112	ALA	0	-0.014	0.000	27.852	0.325	0.325	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.743	-0.835	27.642	-9.266	-9.266	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.033	-0.013	28.746	0.248	0.248	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.789	-0.872	31.168	-7.909	-7.909	0.000	0.000	0.000	0.000
118	A	116	ALA	0	-0.040	-0.015	33.126	0.245	0.245	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.080	-0.052	33.483	0.195	0.195	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.002	0.001	35.442	0.157	0.157	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.063	-0.025	34.408	0.138	0.138	0.000	0.000	0.000	0.000
122	A	120	TRP	0	-0.011	-0.013	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	121	PRO	0	-0.030	-0.012	36.562	0.124	0.124	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.005	-0.002	38.007	0.212	0.212	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.785	0.885	33.235	7.955	7.955	0.000	0.000	0.000	0.000
126	A	124	VAL	0	0.011	0.006	29.711	0.012	0.012	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.104	-0.068	32.662	0.096	0.096	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.039	-0.033	26.132	0.010	0.010	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.776	-0.843	25.663	-10.084	-10.084	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.011	-0.011	22.208	-0.328	-0.328	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.042	-0.044	22.784	0.221	0.221	0.000	0.000	0.000	0.000
132	A	130	PRO	0	-0.035	-0.008	18.851	-0.358	-0.358	0.000	0.000	0.000	0.000
133	A	131	ALA	0	-0.003	-0.009	15.785	0.367	0.367	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.011	-0.004	17.932	0.017	0.017	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.890	-0.934	17.813	-13.088	-13.088	0.000	0.000	0.000	0.000
136	A	134	PHE	0	-0.030	-0.007	18.239	0.268	0.268	0.000	0.000	0.000	0.000
137	A	135	TRP	0	-0.053	-0.009	20.059	-0.421	-0.421	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.888	-0.923	20.377	-14.200	-14.200	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.005	0.002	23.152	0.392	0.392	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.731	-0.850	26.410	-10.205	-10.205	0.000	0.000	0.000	0.000
141	A	139	PRO	0	0.017	-0.014	26.828	0.050	0.050	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.923	-0.947	28.271	-9.020	-9.020	0.000	0.000	0.000	0.000
143	A	141	HIS	0	0.003	0.009	28.770	0.103	0.103	0.000	0.000	0.000	0.000
144	A	142	GLN	0	0.010	0.003	24.106	-0.279	-0.279	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.764	-0.844	24.353	-12.446	-12.446	0.000	0.000	0.000	0.000
146	A	144	TYR	0	-0.019	-0.004	27.154	0.341	0.341	0.000	0.000	0.000	0.000
147	A	145	LEU	0	-0.004	-0.004	30.596	0.221	0.221	0.000	0.000	0.000	0.000
148	A	146	GLN	0	-0.043	-0.033	26.916	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.779	0.887	28.918	10.349	10.349	0.000	0.000	0.000	0.000
150	A	148	TYR	0	-0.056	-0.026	32.259	0.231	0.231	0.000	0.000	0.000	0.000
151	A	149	PRO	0	0.051	0.027	34.563	0.088	0.088	0.000	0.000	0.000	0.000
152	A	150	ASN	0	-0.057	-0.025	35.744	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.009	0.009	37.085	0.213	0.213	0.000	0.000	0.000	0.000
154	A	152	TYR	0	-0.096	-0.081	36.215	0.093	0.093	0.000	0.000	0.000	0.000
155	A	153	THR	0	0.059	0.016	33.774	-0.324	-0.324	0.000	0.000	0.000	0.000
156	A	154	CYS	0	-0.064	-0.023	34.765	0.174	0.174	0.000	0.000	0.000	0.000
157	A	155	HIS	0	-0.063	-0.031	30.827	0.059	0.059	0.000	0.000	0.000	0.000
158	A	156	PHE	0	0.002	-0.015	33.179	0.055	0.055	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.023	0.024	30.720	0.005	0.005	0.000	0.000	0.000	0.000
160	A	158	ARG	1	0.875	0.968	33.129	8.680	8.680	0.000	0.000	0.000	0.000
161	A	159	PRO	0	-0.018	-0.026	34.331	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	160	GLY	0	0.004	-0.003	34.805	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	161	TRP	0	-0.041	-0.005	32.701	0.023	0.023	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.931	0.960	30.708	8.604	8.604	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.058	0.039	27.734	0.270	0.270	0.000	0.000	0.000	0.000
166	A	164	PRO	0	-0.043	-0.023	30.552	-0.194	-0.194	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.911	0.940	29.421	8.342	8.342	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.778	0.853	20.929	11.800	11.800	0.000	0.000	0.000	0.000

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