FMO DATABASE

FMODB ID: LN7L9

Calculation Name: 4FPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KNE9

Base Structure: X-ray

Registration Date: 2023-09-21

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1545180.158701
FMO2-HF: Nuclear repulsion	1482366.574973
FMO2-HF: Total energy	-62813.583727
FMO2-MP2: Total energy	-62994.521244

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-4.969	2.418	2.541	-3.887	-6.041	0.004

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.013

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	7	THR	0	-0.069	-0.021	3.836	-0.139	1.918	-0.023	-1.114	-0.921	0.002
4	A	8	GLU	-1	-0.875	-0.910	6.735	-0.184	-0.184	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.806	0.873	9.673	0.007	0.007	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.011	-0.004	12.872	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.003	-0.016	15.946	0.013	0.013	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.022	0.025	19.433	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.888	0.923	21.252	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.789	0.873	21.928	-0.398	-0.398	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.012	0.035	26.444	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.002	0.003	26.298	0.013	0.013	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.071	0.035	29.683	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.020	-0.008	30.647	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.041	-0.024	32.589	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.953	-0.981	30.436	0.209	0.209	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.021	-0.002	26.192	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.839	0.920	24.296	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.030	-0.060	20.325	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.010	0.036	15.479	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	25	ILE	0	0.020	0.005	13.710	0.031	0.031	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.010	-0.002	9.055	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.814	0.904	8.698	-0.874	-0.874	0.000	0.000	0.000	0.000
24	A	28	GLN	0	0.043	0.016	4.389	-0.409	-0.247	0.000	-0.036	-0.126	0.000
25	A	29	ARG	1	0.807	0.905	2.470	-12.673	-10.456	1.689	-1.292	-2.613	0.017
26	A	30	TYR	0	-0.051	-0.059	2.700	-3.527	-0.809	0.876	-1.432	-2.162	-0.015
27	A	31	ASP	-1	-0.844	-0.910	4.627	5.822	6.055	-0.001	-0.013	-0.219	0.000
28	A	32	ALA	0	-0.008	-0.004	6.145	-0.753	-0.753	0.000	0.000	0.000	0.000
29	A	33	PRO	0	0.060	0.036	9.356	0.352	0.352	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.051	-0.004	12.083	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.922	-0.948	13.408	0.607	0.607	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.932	-0.970	12.791	0.598	0.598	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.030	0.016	8.729	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	38	TRP	0	0.073	0.033	11.675	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.038	-0.015	15.003	-0.094	-0.094	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.043	-0.015	12.149	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	41	CYS	0	-0.029	-0.004	11.987	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.056	-0.054	14.631	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.789	-0.878	18.135	0.262	0.262	0.000	0.000	0.000	0.000
40	A	44	PRO	0	0.064	0.039	19.221	0.003	0.003	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.081	-0.052	21.266	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.826	0.900	16.143	-0.406	-0.406	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.022	0.011	16.179	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.074	-0.050	17.205	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.827	0.938	15.798	-0.159	-0.159	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.013	-0.015	12.189	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.015	0.009	14.338	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.018	-0.001	16.360	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.825	-0.893	20.070	0.214	0.214	0.000	0.000	0.000	0.000
50	A	54	PRO	0	-0.020	0.000	20.871	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.817	0.889	23.872	-0.178	-0.178	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.057	0.033	27.573	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.849	-0.910	29.228	0.206	0.206	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.055	0.012	23.284	0.009	0.009	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.798	0.877	26.568	-0.211	-0.211	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.779	-0.872	27.345	0.317	0.317	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.019	-0.016	28.262	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	62	GLY	0	-0.058	-0.009	29.536	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.069	-0.046	28.525	0.001	0.001	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.025	-0.002	23.409	0.002	0.002	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.038	0.021	26.875	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.011	0.010	20.905	0.007	0.007	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.008	-0.006	24.631	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.027	-0.024	25.471	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.093	-0.052	25.935	0.002	0.002	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.037	0.017	23.930	0.003	0.003	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.045	0.037	25.948	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.005	0.003	26.873	0.004	0.004	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.856	-0.911	27.733	0.210	0.210	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.023	-0.001	24.365	0.027	0.027	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.022	0.000	26.211	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.782	0.863	24.085	-0.362	-0.362	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.030	-0.016	22.722	0.041	0.041	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.821	-0.881	22.054	0.407	0.407	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.031	0.044	20.176	0.059	0.059	0.000	0.000	0.000	0.000
76	A	80	PRO	0	-0.041	-0.029	17.193	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.881	0.887	16.436	-0.745	-0.745	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.865	0.913	16.657	-0.399	-0.399	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.017	0.012	18.132	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.050	-0.028	19.527	0.040	0.040	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.016	0.002	20.580	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.013	-0.011	23.800	0.014	0.014	0.000	0.000	0.000	0.000
83	A	87	TRP	0	0.041	-0.008	20.016	0.019	0.019	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.058	0.035	25.447	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.021	-0.038	25.664	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.875	-0.932	28.571	0.100	0.100	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.053	-0.019	31.042	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.756	0.854	26.212	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.002	0.014	28.927	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.854	-0.926	28.774	0.186	0.186	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.119	-0.070	24.113	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.874	-0.928	23.817	0.318	0.318	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.002	0.005	17.881	0.014	0.014	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.773	-0.870	18.574	0.482	0.482	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.008	0.004	12.123	0.062	0.062	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.754	0.834	14.590	-0.825	-0.825	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.006	0.015	10.852	0.191	0.191	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.042	-0.022	12.117	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.778	-0.871	11.214	1.283	1.283	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.894	-0.922	6.380	3.426	3.426	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.038	-0.028	8.920	0.346	0.346	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.939	-0.977	8.756	1.829	1.829	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.022	0.029	7.382	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.059	-0.042	7.462	-0.671	-0.671	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.004	-0.002	7.092	1.087	1.087	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.027	-0.004	7.665	-0.629	-0.629	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.784	-0.890	9.362	1.185	1.185	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.001	0.001	12.026	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.820	-0.874	13.719	0.492	0.492	0.000	0.000	0.000	0.000
110	A	114	HIS	0	0.044	0.036	16.949	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.005	-0.006	19.425	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.041	-0.007	22.755	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.001	0.002	25.510	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.032	-0.003	27.407	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.827	-0.924	26.136	0.121	0.121	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.064	-0.038	25.371	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	MET	0	-0.021	-0.011	23.657	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.013	0.023	21.788	0.026	0.026	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.056	0.011	19.784	0.032	0.032	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.835	-0.902	18.816	0.166	0.166	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.016	0.029	18.198	0.006	0.006	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.041	0.015	15.492	0.058	0.058	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.019	-0.016	14.060	0.065	0.065	0.000	0.000	0.000	0.000
124	A	128	GLY	0	-0.019	-0.001	14.252	0.009	0.009	0.000	0.000	0.000	0.000
125	A	129	TRP	0	0.015	-0.026	12.934	0.022	0.022	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.732	-0.824	9.812	0.506	0.506	0.000	0.000	0.000	0.000
127	A	131	MET	0	-0.042	-0.003	9.621	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.003	0.011	11.738	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.010	-0.024	7.445	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.790	-0.840	6.771	0.238	0.238	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.020	-0.014	7.680	-0.220	-0.220	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.024	0.025	7.993	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.024	0.028	5.122	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	138	MET	0	-0.091	-0.025	5.821	-0.200	-0.200	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.084	-0.026	8.602	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.084	-0.080	7.043	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	160	SER	0	0.025	-0.015	19.955	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	161	PRO	0	-0.022	0.011	20.581	0.005	0.005	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.873	-0.957	17.005	-0.295	-0.295	0.000	0.000	0.000	0.000
140	A	163	MET	0	0.037	0.011	12.728	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	164	MET	0	-0.027	-0.010	17.118	0.026	0.026	0.000	0.000	0.000	0.000
142	A	165	ARG	1	0.890	0.944	14.500	0.372	0.372	0.000	0.000	0.000	0.000
143	A	166	ILE	0	0.034	0.010	12.192	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	167	SER	0	-0.001	-0.010	14.968	0.053	0.053	0.000	0.000	0.000	0.000
145	A	168	GLN	0	-0.108	-0.065	17.027	0.026	0.026	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.820	-0.888	15.477	-0.317	-0.317	0.000	0.000	0.000	0.000
147	A	170	ARG	1	0.761	0.829	8.415	-0.237	-0.237	0.000	0.000	0.000	0.000
148	A	171	GLY	0	0.017	0.002	15.367	0.046	0.046	0.000	0.000	0.000	0.000
149	A	172	GLU	-1	-0.896	-0.942	18.822	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	173	ALA	0	-0.027	-0.005	15.733	0.002	0.002	0.000	0.000	0.000	0.000
151	A	174	TRP	0	-0.018	-0.022	13.116	0.014	0.014	0.000	0.000	0.000	0.000
152	A	175	ALA	0	-0.005	-0.008	18.589	0.005	0.005	0.000	0.000	0.000	0.000
153	A	176	ALA	0	-0.043	-0.028	20.880	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	LEU	0	-0.020	-0.003	16.422	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	VAL	0	-0.068	-0.030	21.133	0.015	0.015	0.000	0.000	0.000	0.000
156	A	179	HIS	0	-0.037	-0.016	23.645	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.031	-0.001	24.234	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)