FMO DATABASE

FMODB ID: N1MKQ

Calculation Name: 5B7W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q4UQD0

Base Structure: X-ray

Registration Date: 2023-06-20

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1501035.910484
FMO2-HF: Nuclear repulsion	1437748.513448
FMO2-HF: Total energy	-63287.397037
FMO2-MP2: Total energy	-63474.125026

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:MET)

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

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.
-9.832	-7.731	7.232	-1.183	-8.151	0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.019

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	3	SER	0	-0.007	-0.007	3.756	-1.339	0.841	-0.012	-1.109	-1.059	0.006
4	A	4	PHE	0	-0.034	-0.010	6.069	0.464	0.464	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.788	-0.881	9.773	-1.668	-1.668	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.049	-0.045	12.612	0.155	0.155	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.005	-0.003	15.034	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.004	-0.021	18.396	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.842	-0.910	20.702	-0.588	-0.588	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.017	0.001	24.184	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.828	-0.903	27.636	-0.305	-0.305	0.000	0.000	0.000	0.000
12	A	12	LYS	1	1.013	0.994	28.967	0.277	0.277	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.021	0.009	31.636	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.725	-0.828	31.974	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.021	-0.001	32.306	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.037	-0.034	34.460	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.025	-0.032	36.220	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.021	-0.009	36.710	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.010	0.001	38.410	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.883	-0.936	40.711	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.072	-0.055	39.961	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.010	0.014	42.208	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.000	-0.013	44.168	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.961	0.984	46.497	0.117	0.117	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.832	-0.884	45.220	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	-0.009	48.058	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.890	-0.931	50.324	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.127	-0.064	51.223	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.825	0.918	50.113	0.090	0.090	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.036	0.003	53.910	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.812	-0.903	54.107	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.009	-0.013	50.989	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.902	0.977	55.664	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.003	-0.013	58.884	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.080	-0.021	54.657	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.933	-0.962	55.301	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.033	-0.035	50.738	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.811	0.915	47.483	0.125	0.125	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.007	-0.005	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.857	-0.919	43.682	-0.134	-0.134	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.008	0.005	35.984	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.781	-0.885	38.946	-0.171	-0.171	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.877	-0.945	36.009	-0.213	-0.213	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.067	-0.030	34.175	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.883	0.929	29.044	0.302	0.302	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.012	0.023	33.925	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.016	0.011	36.468	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.044	-0.032	39.452	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.001	-0.014	42.458	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.015	-0.017	45.072	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.028	0.010	48.783	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.058	0.039	51.712	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.018	-0.025	53.694	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.770	-0.899	49.133	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.027	-0.021	49.560	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.070	0.046	50.283	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.065	0.035	45.577	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.861	0.936	45.762	0.084	0.084	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.008	-0.017	45.788	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.031	0.003	45.590	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.036	0.024	40.665	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.899	-0.945	41.442	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.032	-0.002	42.478	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.006	0.006	38.784	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.878	0.930	37.475	0.119	0.119	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.014	0.010	37.584	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.805	0.870	38.966	0.122	0.122	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.029	0.003	34.206	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.016	-0.001	33.140	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.060	-0.016	34.543	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.739	0.838	34.565	0.184	0.184	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.011	0.000	31.024	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.033	-0.013	29.488	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.786	-0.889	27.374	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.056	0.018	29.830	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.851	0.914	24.852	0.242	0.242	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.106	-0.045	28.166	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.036	-0.004	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.922	-0.941	32.294	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.056	-0.034	34.126	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.056	0.036	37.887	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.903	-0.951	39.870	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.070	-0.038	43.304	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.938	-0.955	46.020	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.029	-0.026	48.499	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.007	-0.014	52.170	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.001	-0.006	54.971	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.035	-0.013	55.085	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.003	0.016	54.402	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.050	-0.025	50.151	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.952	0.956	47.215	0.107	0.107	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.019	0.005	42.000	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.897	0.971	38.218	0.175	0.175	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.010	-0.010	36.266	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.005	-0.016	32.414	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.019	-0.019	30.733	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.882	0.948	27.767	0.237	0.237	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.052	-0.035	25.827	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.029	0.019	22.105	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.105	-0.064	17.344	0.040	0.040	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.797	-0.881	20.276	-0.357	-0.357	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.040	-0.005	19.600	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.880	0.949	20.545	0.244	0.244	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.040	-0.008	21.535	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.056	0.034	16.588	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.924	0.954	16.585	0.378	0.378	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.021	0.016	17.726	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.002	0.007	15.563	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.026	-0.014	12.021	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.016	0.002	13.946	0.048	0.048	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.955	0.957	16.626	0.214	0.214	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.021	0.025	10.999	0.055	0.055	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.972	0.977	12.577	0.270	0.270	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.886	-0.928	13.481	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.062	-0.022	14.771	0.059	0.059	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.820	0.901	13.000	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.013	0.024	9.509	0.139	0.139	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.789	0.894	7.127	-1.037	-1.037	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.026	-0.030	5.239	0.428	0.428	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.955	-0.969	4.315	-2.517	-2.315	0.000	-0.015	-0.188	0.000
121	A	121	ALA	0	-0.024	-0.013	5.892	-0.414	-0.414	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.014	0.008	8.853	0.073	0.073	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.007	0.001	10.478	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.065	-0.048	11.767	-0.199	-0.199	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.022	0.015	15.107	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.898	-0.940	18.820	-0.590	-0.590	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.902	0.972	15.618	0.806	0.806	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.025	-0.021	11.851	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.849	0.928	7.831	2.229	2.229	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.041	-0.022	7.513	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.005	-0.007	2.888	-2.627	-1.354	0.372	-0.529	-1.116	-0.003
132	A	132	GLY	0	0.075	0.034	3.453	-1.070	-0.136	0.069	-0.270	-0.733	0.000
133	A	133	LYS	1	0.892	0.925	2.742	-4.017	-2.492	6.875	-4.196	-4.204	0.002
134	A	134	LYS	1	0.827	0.895	3.598	-0.283	-4.541	-0.071	4.962	-0.633	0.000
135	A	135	ARG	1	0.957	0.977	5.982	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.807	-0.914	8.011	0.814	0.814	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.717	-0.825	7.313	2.480	2.480	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.010	0.013	5.726	-0.171	-0.171	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.043	0.027	9.678	-0.178	-0.178	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.849	-0.917	11.988	0.404	0.404	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.014	0.003	10.660	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.044	-0.014	12.366	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.066	-0.039	14.876	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.028	-0.018	15.537	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.016	-0.014	13.457	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.908	0.961	17.636	0.325	0.325	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.877	0.953	20.515	0.083	0.083	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	0.012	20.182	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.943	-0.964	22.325	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.027	20.464	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.892	-0.954	24.231	-0.250	-0.250	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.040	0.006	22.441	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.017	0.004	23.638	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.021	0.012	17.897	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.006	0.007	19.643	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.013	-0.017	14.565	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.824	-0.928	14.915	-0.816	-0.816	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.032	0.033	12.463	-0.389	-0.389	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.040	-0.024	10.316	-0.252	-0.252	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.919	0.971	7.304	2.923	2.923	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.910	-0.948	4.449	-3.275	-3.030	-0.001	-0.026	-0.218	0.000

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