FMO DATABASE

FMODB ID: 98992

Calculation Name: 4B9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B9G

Chain ID: A

ChEMBL ID:

UniProt ID: P53508

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	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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1276215.085014
FMO2-HF: Nuclear repulsion	1220762.055544
FMO2-HF: Total energy	-55453.02947
FMO2-MP2: Total energy	-55615.431422

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:16:ASP)

Summations of interaction energy for fragment #1(A:16:ASP)

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.
-86.997	-98.234	37.007	-15.987	-9.783	0.118

Interaction energy analysis for fragmet #1(A:16:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.851 / q_NPA : -0.902

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	18	ASP	-1	-0.818	-0.907	3.384	36.305	40.640	0.159	-2.106	-2.389	0.012
4	A	19	SER	0	-0.080	-0.067	1.550	-45.956	-61.978	36.798	-14.001	-6.776	0.103
5	A	20	ALA	0	-0.031	-0.001	3.550	-13.015	-12.881	0.046	0.200	-0.379	0.003
6	A	21	VAL	0	-0.040	-0.035	6.076	-7.401	-7.401	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.882	0.936	8.347	-19.162	-19.162	0.000	0.000	0.000	0.000
8	A	23	ILE	0	-0.015	-0.014	11.080	-1.523	-1.523	0.000	0.000	0.000	0.000
9	A	24	ILE	0	-0.037	-0.018	14.300	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	25	PRO	0	0.013	0.003	17.500	-0.635	-0.635	0.000	0.000	0.000	0.000
11	A	26	VAL	0	-0.021	0.009	20.509	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	27	ASN	0	-0.025	-0.021	23.757	0.153	0.153	0.000	0.000	0.000	0.000
13	A	28	TYR	0	-0.049	-0.044	26.719	-0.382	-0.382	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.812	-0.883	30.261	9.755	9.755	0.000	0.000	0.000	0.000
15	A	30	SER	0	-0.073	-0.034	33.497	-0.349	-0.349	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.806	-0.902	33.292	9.256	9.256	0.000	0.000	0.000	0.000
17	A	32	PRO	0	-0.005	-0.002	29.893	-0.147	-0.147	0.000	0.000	0.000	0.000
18	A	33	LYS	1	0.916	0.962	32.291	-9.222	-9.222	0.000	0.000	0.000	0.000
19	A	34	LEU	0	0.044	0.022	32.482	0.347	0.347	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.054	-0.032	30.788	0.111	0.111	0.000	0.000	0.000	0.000
21	A	36	SER	0	-0.020	-0.009	29.748	0.129	0.129	0.000	0.000	0.000	0.000
22	A	37	GLN	0	0.013	0.007	24.079	0.661	0.661	0.000	0.000	0.000	0.000
23	A	38	LEU	0	0.031	0.026	23.956	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	39	TYR	0	0.032	-0.004	17.618	0.472	0.472	0.000	0.000	0.000	0.000
25	A	40	THR	0	0.000	0.006	18.490	-0.472	-0.472	0.000	0.000	0.000	0.000
26	A	41	VAL	0	-0.018	-0.006	13.404	0.832	0.832	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.838	-0.901	13.626	18.334	18.334	0.000	0.000	0.000	0.000
28	A	43	MET	0	0.007	0.007	9.479	2.009	2.009	0.000	0.000	0.000	0.000
29	A	44	THR	0	-0.018	-0.008	9.170	-2.626	-2.626	0.000	0.000	0.000	0.000
30	A	45	ILE	0	-0.040	-0.009	7.697	2.841	2.841	0.000	0.000	0.000	0.000
31	A	46	PRO	0	0.037	0.022	3.575	-2.167	-1.956	0.005	-0.059	-0.157	0.000
32	A	47	ALA	0	0.050	0.018	5.951	-1.562	-1.562	0.000	0.000	0.000	0.000
33	A	48	GLY	0	-0.006	0.000	6.829	2.289	2.289	0.000	0.000	0.000	0.000
34	A	49	VAL	0	-0.069	-0.010	6.027	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	50	SER	0	-0.005	-0.016	8.891	-1.479	-1.479	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.048	-0.040	11.810	-1.551	-1.551	0.000	0.000	0.000	0.000
37	A	52	VAL	0	0.047	0.035	10.386	1.763	1.763	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.845	0.919	12.792	-21.932	-21.932	0.000	0.000	0.000	0.000
39	A	54	ILE	0	0.015	0.017	13.560	1.587	1.587	0.000	0.000	0.000	0.000
40	A	55	VAL	0	-0.050	-0.029	15.720	-1.337	-1.337	0.000	0.000	0.000	0.000
41	A	56	PRO	0	0.011	0.025	17.558	0.917	0.917	0.000	0.000	0.000	0.000
42	A	57	THR	0	-0.024	-0.027	17.175	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.895	-0.942	19.592	14.188	14.188	0.000	0.000	0.000	0.000
44	A	59	SER	0	-0.046	-0.001	21.784	-0.681	-0.681	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.016	-0.010	24.298	-0.243	-0.243	0.000	0.000	0.000	0.000
46	A	61	THR	0	-0.053	-0.036	27.497	0.091	0.091	0.000	0.000	0.000	0.000
47	A	62	SER	0	0.010	0.006	29.178	-0.473	-0.473	0.000	0.000	0.000	0.000
48	A	63	SER	0	0.015	0.004	30.962	0.149	0.149	0.000	0.000	0.000	0.000
49	A	64	GLY	0	-0.005	0.002	30.570	0.062	0.062	0.000	0.000	0.000	0.000
50	A	65	GLN	0	-0.076	-0.027	26.968	0.244	0.244	0.000	0.000	0.000	0.000
51	A	66	GLN	0	-0.044	-0.033	22.868	-0.676	-0.676	0.000	0.000	0.000	0.000
52	A	67	ILE	0	-0.014	-0.008	24.602	0.388	0.388	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.029	0.001	23.657	0.129	0.129	0.000	0.000	0.000	0.000
54	A	69	LYS	1	0.827	0.900	24.585	-11.183	-11.183	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.062	-0.011	21.591	0.647	0.647	0.000	0.000	0.000	0.000
56	A	71	VAL	0	0.043	0.002	25.097	-0.620	-0.620	0.000	0.000	0.000	0.000
57	A	72	ASN	0	0.009	0.011	26.490	0.542	0.542	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.020	-0.026	24.458	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	74	ASN	0	-0.072	-0.029	27.641	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	75	ASN	0	-0.023	-0.019	31.263	-0.339	-0.339	0.000	0.000	0.000	0.000
61	A	76	PRO	0	0.040	0.019	31.022	0.142	0.142	0.000	0.000	0.000	0.000
62	A	77	ASP	-1	-0.885	-0.930	32.063	9.165	9.165	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.028	0.004	33.166	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	79	ASN	0	-0.054	-0.037	29.102	0.524	0.524	0.000	0.000	0.000	0.000
65	A	80	MET	0	-0.008	0.019	27.700	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	81	ASN	0	0.021	0.014	27.630	0.731	0.731	0.000	0.000	0.000	0.000
67	A	82	TYR	0	0.030	0.015	20.434	0.004	0.004	0.000	0.000	0.000	0.000
68	A	83	TYR	0	0.043	0.028	24.491	0.287	0.287	0.000	0.000	0.000	0.000
69	A	84	ILE	0	0.021	0.012	18.688	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	85	ARG	1	0.875	0.905	22.076	-12.706	-12.706	0.000	0.000	0.000	0.000
71	A	86	LYS	1	0.863	0.934	18.537	-13.885	-13.885	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.763	-0.835	20.427	12.579	12.579	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.017	0.009	19.114	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	89	GLY	0	0.125	0.071	17.368	0.792	0.792	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.046	-0.024	18.330	-0.530	-0.530	0.000	0.000	0.000	0.000
76	A	91	GLY	0	0.083	0.039	18.210	0.753	0.753	0.000	0.000	0.000	0.000
77	A	92	LYS	1	0.910	0.949	20.234	-11.727	-11.727	0.000	0.000	0.000	0.000
78	A	93	PHE	0	0.014	0.014	18.859	0.095	0.095	0.000	0.000	0.000	0.000
79	A	94	MET	0	0.000	0.003	21.681	-0.375	-0.375	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.010	-0.005	23.726	0.446	0.446	0.000	0.000	0.000	0.000
81	A	96	GLY	0	0.050	0.026	23.504	-0.445	-0.445	0.000	0.000	0.000	0.000
82	A	97	GLN	0	0.003	0.024	20.012	-0.628	-0.628	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.999	0.988	20.952	-12.625	-12.625	0.000	0.000	0.000	0.000
84	A	99	GLY	0	-0.013	0.006	19.683	0.570	0.570	0.000	0.000	0.000	0.000
85	A	100	SER	0	0.000	0.007	15.681	0.328	0.328	0.000	0.000	0.000	0.000
86	A	101	PHE	0	-0.052	-0.024	15.961	-1.140	-1.140	0.000	0.000	0.000	0.000
87	A	102	SER	0	0.011	-0.005	15.703	0.765	0.765	0.000	0.000	0.000	0.000
88	A	103	VAL	0	-0.051	-0.008	11.612	-0.768	-0.768	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.927	0.952	14.699	-14.557	-14.557	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.784	-0.884	10.300	21.562	21.562	0.000	0.000	0.000	0.000
91	A	106	ASN	0	-0.041	-0.026	10.106	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.069	-0.039	11.544	-1.552	-1.552	0.000	0.000	0.000	0.000
93	A	108	SER	0	0.057	0.016	12.256	1.773	1.773	0.000	0.000	0.000	0.000
94	A	109	TYR	0	-0.086	-0.048	13.088	-1.525	-1.525	0.000	0.000	0.000	0.000
95	A	110	THR	0	0.003	-0.006	14.779	0.784	0.784	0.000	0.000	0.000	0.000
96	A	111	PHE	0	0.001	-0.013	14.179	-0.818	-0.818	0.000	0.000	0.000	0.000
97	A	112	SER	0	0.026	-0.018	18.999	0.265	0.265	0.000	0.000	0.000	0.000
98	A	113	ALA	0	-0.023	0.010	21.129	-0.141	-0.141	0.000	0.000	0.000	0.000
99	A	114	ILE	0	-0.038	-0.014	22.747	-0.395	-0.395	0.000	0.000	0.000	0.000
100	A	115	TYR	0	0.056	0.028	26.514	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	116	THR	0	-0.029	-0.038	29.053	-0.260	-0.260	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.045	0.026	31.662	-0.377	-0.377	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.051	-0.031	31.857	0.439	0.439	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.829	-0.895	33.399	9.254	9.254	0.000	0.000	0.000	0.000
105	A	120	TYR	0	0.004	-0.003	34.588	0.198	0.198	0.000	0.000	0.000	0.000
106	A	121	PRO	0	0.024	0.027	37.095	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	122	ASN	0	0.022	-0.014	40.549	0.151	0.151	0.000	0.000	0.000	0.000
108	A	123	SER	0	-0.041	-0.012	40.737	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	124	GLY	0	-0.006	0.013	38.678	0.021	0.021	0.000	0.000	0.000	0.000
110	A	125	TYR	0	-0.027	-0.046	32.734	0.140	0.140	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.006	-0.009	34.395	-0.219	-0.219	0.000	0.000	0.000	0.000
112	A	127	SER	0	-0.005	-0.011	33.127	0.224	0.224	0.000	0.000	0.000	0.000
113	A	128	GLY	0	-0.013	0.000	30.115	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.029	-0.016	23.363	0.085	0.085	0.000	0.000	0.000	0.000
115	A	130	TYR	0	-0.011	-0.009	25.578	-0.246	-0.246	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.006	-0.015	21.274	0.506	0.506	0.000	0.000	0.000	0.000
117	A	132	GLY	0	0.054	0.031	20.478	-0.748	-0.748	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.012	-0.008	15.441	0.260	0.260	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.009	0.008	14.452	-1.077	-1.077	0.000	0.000	0.000	0.000
120	A	135	THR	0	-0.021	-0.022	13.561	1.197	1.197	0.000	0.000	0.000	0.000
121	A	136	VAL	0	-0.018	-0.008	10.050	-1.372	-1.372	0.000	0.000	0.000	0.000
122	A	137	SER	0	-0.015	-0.018	9.804	1.099	1.099	0.000	0.000	0.000	0.000
123	A	138	PHE	0	0.022	0.004	4.646	-2.063	-1.958	-0.001	-0.021	-0.082	0.000
124	A	139	TYR	0	-0.072	-0.087	9.045	-0.418	-0.418	0.000	0.000	0.000	0.000
125	A	140	SER	0	0.072	0.033	10.777	0.797	0.797	0.000	0.000	0.000	0.000
126	A	141	ASN	0	-0.086	-0.067	12.236	-1.251	-1.251	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.794	-0.864	14.530	17.880	17.880	0.000	0.000	0.000	0.000
128	A	143	ASN	0	-0.023	-0.028	17.573	-0.647	-0.647	0.000	0.000	0.000	0.000
129	A	144	LYS	1	0.944	0.963	20.898	-11.144	-11.144	0.000	0.000	0.000	0.000
130	A	145	GLN	0	0.032	0.033	19.171	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	146	ARG	1	0.884	0.949	15.536	-16.413	-16.413	0.000	0.000	0.000	0.000
132	A	147	THR	0	0.035	0.022	13.023	-0.840	-0.840	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.853	-0.899	10.965	23.161	23.161	0.000	0.000	0.000	0.000
134	A	149	ILE	0	0.018	-0.002	6.860	-0.458	-0.458	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.014	0.016	4.977	3.519	3.519	0.000	0.000	0.000	0.000
136	A	151	THR	0	-0.020	-0.013	6.878	-3.268	-3.268	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.841	0.915	7.594	-36.519	-36.519	0.000	0.000	0.000	0.000
138	A	153	ASN	0	0.060	0.049	9.618	-1.137	-1.137	0.000	0.000	0.000	0.000
139	A	154	PHE	0	0.022	0.001	7.047	-0.746	-0.746	0.000	0.000	0.000	0.000
140	A	155	PRO	0	0.006	-0.002	12.571	-1.652	-1.652	0.000	0.000	0.000	0.000
141	A	156	VAL	0	-0.026	0.001	14.959	0.788	0.788	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.010	-0.022	17.573	-0.529	-0.529	0.000	0.000	0.000	0.000
143	A	158	THR	0	-0.001	0.008	20.948	0.077	0.077	0.000	0.000	0.000	0.000
144	A	159	THR	0	-0.005	-0.009	23.956	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	160	ILE	0	0.003	0.022	26.808	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	161	SER	0	0.006	-0.019	30.564	-0.175	-0.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASP)