FMO DATABASE

FMODB ID: QV4GY

Calculation Name: 2B9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B9C

Chain ID: A

ChEMBL ID:

UniProt ID: P04692

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-707992.514884
FMO2-HF: Nuclear repulsion	652845.305339
FMO2-HF: Total energy	-55147.209545
FMO2-MP2: Total energy	-55307.977889

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:98:GLU)

Summations of interaction energy for fragment #1(A:98:GLU)

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.
26.998	29.939	-0.005	-1.422	-1.514	0.004

Interaction energy analysis for fragmet #1(A:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.987

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	100	ASP	-1	-0.836	-0.911	3.456	22.707	25.503	-0.004	-1.393	-1.399	0.004
4	A	101	ARG	1	0.927	0.959	4.602	-31.466	-31.321	-0.001	-0.029	-0.115	0.000
5	A	102	ALA	0	0.019	0.004	6.567	-2.957	-2.957	0.000	0.000	0.000	0.000
6	A	103	GLN	0	-0.056	-0.035	8.997	-3.317	-3.317	0.000	0.000	0.000	0.000
7	A	104	GLU	-1	-0.770	-0.863	10.985	19.720	19.720	0.000	0.000	0.000	0.000
8	A	105	ARG	1	0.819	0.880	10.745	-22.177	-22.177	0.000	0.000	0.000	0.000
9	A	106	LEU	0	0.006	0.018	13.255	-0.885	-0.885	0.000	0.000	0.000	0.000
10	A	107	ALA	0	0.041	0.017	15.852	-0.922	-0.922	0.000	0.000	0.000	0.000
11	A	108	THR	0	-0.044	-0.020	15.763	-0.643	-0.643	0.000	0.000	0.000	0.000
12	A	109	ALA	0	-0.038	-0.020	17.921	-0.493	-0.493	0.000	0.000	0.000	0.000
13	A	110	LEU	0	0.009	0.004	19.670	-0.538	-0.538	0.000	0.000	0.000	0.000
14	A	111	GLN	0	0.011	0.001	21.332	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	112	LYS	1	0.907	0.951	22.131	-12.200	-12.200	0.000	0.000	0.000	0.000
16	A	113	LEU	0	-0.043	-0.011	24.127	-0.147	-0.147	0.000	0.000	0.000	0.000
17	A	114	GLU	-1	-0.883	-0.941	25.769	9.974	9.974	0.000	0.000	0.000	0.000
18	A	115	GLU	-1	-0.893	-0.946	26.507	9.891	9.891	0.000	0.000	0.000	0.000
19	A	116	ALA	0	-0.067	-0.035	28.318	-0.339	-0.339	0.000	0.000	0.000	0.000
20	A	117	GLU	-1	-0.944	-0.961	29.823	9.109	9.109	0.000	0.000	0.000	0.000
21	A	118	LYS	1	0.932	0.954	31.721	-8.454	-8.454	0.000	0.000	0.000	0.000
22	A	119	ALA	0	-0.043	-0.025	32.759	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	120	ALA	0	0.010	0.007	33.971	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	121	ASP	-1	-0.879	-0.916	35.786	7.397	7.397	0.000	0.000	0.000	0.000
25	A	122	GLU	-1	-0.834	-0.909	37.554	7.231	7.231	0.000	0.000	0.000	0.000
26	A	123	SER	0	-0.110	-0.063	38.165	-0.196	-0.196	0.000	0.000	0.000	0.000
27	A	124	GLU	-1	-0.850	-0.922	40.026	6.742	6.742	0.000	0.000	0.000	0.000
28	A	125	ARG	1	0.841	0.897	41.906	-7.224	-7.224	0.000	0.000	0.000	0.000
29	A	126	GLY	0	-0.022	-0.022	42.942	-0.178	-0.178	0.000	0.000	0.000	0.000
30	A	127	MET	0	0.020	0.008	42.951	-0.196	-0.196	0.000	0.000	0.000	0.000
31	A	128	LYS	1	0.865	0.915	45.739	-6.465	-6.465	0.000	0.000	0.000	0.000
32	A	129	VAL	0	-0.057	-0.010	47.804	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	130	ILE	0	-0.018	-0.014	46.385	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	131	GLU	-1	-0.818	-0.890	49.840	5.980	5.980	0.000	0.000	0.000	0.000
35	A	132	SER	0	-0.030	-0.019	51.685	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	133	ARG	1	0.881	0.942	51.039	-6.020	-6.020	0.000	0.000	0.000	0.000
37	A	134	ALA	0	0.078	0.042	53.749	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	135	GLN	0	-0.027	-0.012	54.676	-0.164	-0.164	0.000	0.000	0.000	0.000
39	A	136	LYS	1	0.778	0.866	58.106	-5.080	-5.080	0.000	0.000	0.000	0.000
40	A	137	ASP	-1	-0.913	-0.957	56.865	5.305	5.305	0.000	0.000	0.000	0.000
41	A	138	GLU	-1	-0.926	-0.960	59.615	5.097	5.097	0.000	0.000	0.000	0.000
42	A	139	GLU	-1	-0.832	-0.889	61.400	4.789	4.789	0.000	0.000	0.000	0.000
43	A	140	LYS	1	0.858	0.934	63.417	-4.667	-4.667	0.000	0.000	0.000	0.000
44	A	141	MET	0	0.018	-0.003	62.157	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	142	GLU	-1	-0.884	-0.930	65.344	4.586	4.586	0.000	0.000	0.000	0.000
46	A	143	ILE	0	-0.056	-0.036	67.554	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	144	GLN	0	-0.070	-0.044	65.758	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	145	GLU	-1	-0.848	-0.925	68.787	4.394	4.394	0.000	0.000	0.000	0.000
49	A	146	ILE	0	-0.023	-0.010	71.047	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	147	GLN	0	0.030	0.004	72.033	0.003	0.003	0.000	0.000	0.000	0.000
51	A	148	LEU	0	-0.048	-0.009	71.436	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	149	LYN	0	0.019	0.016	73.126	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	150	GLU	-1	-0.923	-0.963	77.076	4.004	4.004	0.000	0.000	0.000	0.000
54	A	151	ALA	0	-0.028	-0.016	77.649	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	152	LYS	1	0.861	0.924	74.230	-4.251	-4.251	0.000	0.000	0.000	0.000
56	A	153	HIS	0	0.034	0.015	80.106	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	154	ILE	0	-0.010	-0.007	82.867	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	155	ALA	0	0.004	0.011	83.400	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	156	GLU	-1	-0.787	-0.876	83.571	3.707	3.707	0.000	0.000	0.000	0.000
60	A	157	ASP	-1	-0.850	-0.906	86.442	3.478	3.478	0.000	0.000	0.000	0.000
61	A	158	ALA	0	-0.015	-0.007	88.338	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	159	ASP	-1	-0.882	-0.940	87.463	3.578	3.578	0.000	0.000	0.000	0.000
63	A	160	ARG	1	0.738	0.838	86.915	-3.662	-3.662	0.000	0.000	0.000	0.000
64	A	161	LYS	1	0.808	0.883	91.282	-3.516	-3.516	0.000	0.000	0.000	0.000
65	A	162	TYR	0	-0.021	0.006	93.460	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	163	GLU	-1	-0.857	-0.938	94.130	3.300	3.300	0.000	0.000	0.000	0.000
67	A	164	GLU	-1	-0.945	-0.960	96.690	3.202	3.202	0.000	0.000	0.000	0.000
68	A	165	VAL	0	-0.047	-0.027	98.435	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	166	ALA	0	0.041	0.028	98.805	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	167	ARG	1	0.958	0.973	100.719	-3.121	-3.121	0.000	0.000	0.000	0.000
71	A	168	LYS	1	0.813	0.884	100.383	-3.207	-3.207	0.000	0.000	0.000	0.000
72	A	169	LEU	0	0.020	0.012	102.001	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	170	VAL	0	0.012	0.013	104.376	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	171	ILE	0	-0.067	-0.021	106.534	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	172	ILE	0	0.020	0.010	108.641	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	173	GLU	-1	-0.892	-0.939	109.042	2.895	2.895	0.000	0.000	0.000	0.000
77	A	174	SER	0	-0.034	-0.026	111.026	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	175	ASP	-1	-0.895	-0.959	113.057	2.782	2.782	0.000	0.000	0.000	0.000
79	A	176	LEU	0	-0.027	0.001	113.493	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	177	GLU	-1	-0.887	-0.942	114.334	2.779	2.779	0.000	0.000	0.000	0.000
81	A	178	ARG	1	0.838	0.912	113.563	-2.824	-2.824	0.000	0.000	0.000	0.000
82	A	179	ALA	0	-0.090	-0.039	118.719	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	180	GLU	-1	-0.900	-0.960	117.848	2.703	2.703	0.000	0.000	0.000	0.000
84	A	181	GLU	-1	-0.950	-0.966	121.252	2.610	2.610	0.000	0.000	0.000	0.000
85	A	182	ARG	1	0.865	0.916	121.268	-2.650	-2.650	0.000	0.000	0.000	0.000
86	A	183	ALA	0	-0.017	0.006	124.230	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	184	GLU	-1	-0.876	-0.934	125.397	2.499	2.499	0.000	0.000	0.000	0.000
88	A	185	LEU	0	-0.010	-0.013	126.886	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	186	SER	0	-0.042	-0.012	128.907	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	187	GLU	-1	-0.949	-0.974	127.435	2.501	2.501	0.000	0.000	0.000	0.000
91	A	188	GLY	0	0.043	0.024	131.213	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	189	LYS	1	0.820	0.912	133.105	-2.343	-2.343	0.000	0.000	0.000	0.000
93	A	190	CYS	0	-0.058	-0.045	133.789	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	191	ALA	0	0.043	0.022	135.552	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	192	GLU	-1	-0.913	-0.956	137.317	2.323	2.323	0.000	0.000	0.000	0.000
96	A	193	LEU	0	-0.044	-0.027	137.945	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	194	GLU	-1	-0.955	-0.966	138.730	2.296	2.296	0.000	0.000	0.000	0.000
98	A	195	GLU	-1	-0.909	-0.951	141.915	2.221	2.221	0.000	0.000	0.000	0.000
99	A	196	GLU	-1	-0.918	-0.952	142.757	2.237	2.237	0.000	0.000	0.000	0.000
100	A	197	LEU	0	0.015	0.005	144.725	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	198	LYS	1	0.949	0.985	145.401	-2.231	-2.231	0.000	0.000	0.000	0.000
102	A	199	THR	0	-0.035	-0.019	147.418	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	200	VAL	0	-0.025	-0.015	149.107	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	201	THR	0	-0.044	-0.047	149.754	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	202	ASN	0	-0.004	0.002	150.911	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	203	ASN	0	-0.014	-0.003	153.419	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	204	LEU	0	-0.001	0.007	154.558	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	205	LYS	1	0.823	0.893	156.321	-2.032	-2.032	0.000	0.000	0.000	0.000
109	A	206	SER	0	-0.010	-0.020	157.952	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	207	LEU	0	-0.038	-0.017	159.470	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	208	GLU	-1	-0.902	-0.958	159.610	1.997	1.997	0.000	0.000	0.000	0.000
112	A	209	ASP	-1	-0.807	-0.879	162.271	1.986	1.986	0.000	0.000	0.000	0.000
113	A	210	LYS	1	0.908	0.954	164.214	-1.967	-1.967	0.000	0.000	0.000	0.000
114	A	211	VAL	0	0.024	0.012	164.287	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	212	GLU	-1	-0.914	-0.953	166.800	1.917	1.917	0.000	0.000	0.000	0.000
116	A	213	GLU	-1	-0.879	-0.925	168.560	1.890	1.890	0.000	0.000	0.000	0.000
117	A	214	LEU	0	-0.009	-0.002	168.406	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	215	LEU	0	0.029	0.012	169.121	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	216	SER	0	-0.062	-0.027	172.693	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	217	LYS	1	0.843	0.903	172.690	-1.891	-1.891	0.000	0.000	0.000	0.000
121	A	218	ASN	0	-0.006	-0.003	175.057	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	219	TYR	0	0.036	0.022	176.620	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	220	HIS	0	-0.053	-0.031	178.347	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	221	LEU	0	0.010	0.005	178.853	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	222	GLU	-1	-0.912	-0.951	180.434	1.772	1.772	0.000	0.000	0.000	0.000
126	A	223	ASN	0	0.006	-0.006	182.361	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	224	GLU	-1	-0.848	-0.902	184.455	1.718	1.718	0.000	0.000	0.000	0.000
128	A	225	VAL	0	0.007	-0.008	184.295	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	226	ALA	0	-0.040	-0.024	186.405	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	227	ARG	1	0.784	0.875	188.125	-1.727	-1.727	0.000	0.000	0.000	0.000
131	A	228	LEU	0	-0.001	-0.012	189.054	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	229	LYS	1	0.923	0.984	186.007	-1.749	-1.749	0.000	0.000	0.000	0.000
133	A	230	LYS	1	0.901	0.967	192.641	-1.684	-1.684	0.000	0.000	0.000	0.000
134	A	231	LEU	0	-0.020	-0.023	195.705	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	232	VAL	0	0.001	0.007	195.379	0.006	0.006	0.000	0.000	0.000	0.000
136	A	233	GLY	0	-0.003	0.014	198.403	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:GLU)