FMO DATABASE

FMODB ID: 7G1YK

Calculation Name: 3RBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q08AE8

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	OptH
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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1536831.991086
FMO2-HF: Nuclear repulsion	1473655.617683
FMO2-HF: Total energy	-63176.373404
FMO2-MP2: Total energy	-63355.488812

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:38:ASP)

Summations of interaction energy for fragment #1(A:38: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.
-84.335	-81.774	22.561	-13.758	-11.364	0.115

Interaction energy analysis for fragmet #1(A:38:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.954

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	40	LEU	0	-0.006	0.023	3.864	-2.172	-0.456	-0.018	-0.864	-0.835	0.002
4	A	41	SER	0	-0.049	-0.042	6.064	-1.646	-1.646	0.000	0.000	0.000	0.000
5	A	42	LEU	0	0.035	0.005	9.571	-0.474	-0.474	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.973	-0.991	12.283	16.336	16.336	0.000	0.000	0.000	0.000
7	A	44	GLU	-1	-0.850	-0.909	7.841	27.707	27.707	0.000	0.000	0.000	0.000
8	A	45	ILE	0	0.007	-0.002	9.206	-0.676	-0.676	0.000	0.000	0.000	0.000
9	A	46	LEU	0	-0.034	-0.010	11.655	-0.886	-0.886	0.000	0.000	0.000	0.000
10	A	47	ARG	1	0.930	0.971	14.069	-16.431	-16.431	0.000	0.000	0.000	0.000
11	A	48	LEU	0	-0.049	-0.025	10.167	-0.685	-0.685	0.000	0.000	0.000	0.000
12	A	49	TYR	0	0.000	0.000	12.507	-0.921	-0.921	0.000	0.000	0.000	0.000
13	A	50	ASN	0	-0.034	-0.008	16.345	-0.751	-0.751	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.053	-0.029	18.461	-0.488	-0.488	0.000	0.000	0.000	0.000
15	A	52	PRO	0	-0.002	0.006	18.794	0.730	0.730	0.000	0.000	0.000	0.000
16	A	53	ILE	0	-0.012	0.018	16.295	0.279	0.279	0.000	0.000	0.000	0.000
17	A	54	ASN	0	0.008	-0.003	18.917	-0.643	-0.643	0.000	0.000	0.000	0.000
18	A	55	GLU	-1	-0.724	-0.875	21.021	11.553	11.553	0.000	0.000	0.000	0.000
19	A	56	GLU	-1	-0.817	-0.885	20.804	13.571	13.571	0.000	0.000	0.000	0.000
20	A	57	GLN	0	0.048	0.006	16.001	0.062	0.062	0.000	0.000	0.000	0.000
21	A	58	ALA	0	0.044	0.034	18.006	0.829	0.829	0.000	0.000	0.000	0.000
22	A	59	TRP	0	0.025	0.016	20.206	0.500	0.500	0.000	0.000	0.000	0.000
23	A	60	ALA	0	0.002	-0.017	16.586	0.130	0.130	0.000	0.000	0.000	0.000
24	A	61	VAL	0	0.022	-0.002	15.021	0.551	0.551	0.000	0.000	0.000	0.000
25	A	62	CYS	0	-0.004	-0.002	16.798	0.243	0.243	0.000	0.000	0.000	0.000
26	A	63	TYR	0	0.017	0.011	18.375	-0.584	-0.584	0.000	0.000	0.000	0.000
27	A	64	GLN	0	-0.026	-0.033	13.178	-1.415	-1.415	0.000	0.000	0.000	0.000
28	A	65	CYS	0	-0.032	0.012	15.528	0.536	0.536	0.000	0.000	0.000	0.000
29	A	66	CYS	0	0.014	0.003	16.515	-0.337	-0.337	0.000	0.000	0.000	0.000
30	A	67	GLY	0	-0.018	-0.019	17.951	-0.388	-0.388	0.000	0.000	0.000	0.000
31	A	68	SER	0	-0.028	-0.019	13.296	0.272	0.272	0.000	0.000	0.000	0.000
32	A	69	LEU	0	0.004	0.005	15.880	-0.279	-0.279	0.000	0.000	0.000	0.000
33	A	70	ARG	1	0.857	0.921	18.713	-14.054	-14.054	0.000	0.000	0.000	0.000
34	A	71	ALA	0	-0.072	-0.055	17.019	-0.786	-0.786	0.000	0.000	0.000	0.000
35	A	72	ALA	0	0.044	0.040	16.923	0.166	0.166	0.000	0.000	0.000	0.000
36	A	73	ALA	0	0.036	0.017	18.699	-0.529	-0.529	0.000	0.000	0.000	0.000
37	A	74	ARG	1	0.899	0.944	19.923	-15.431	-15.431	0.000	0.000	0.000	0.000
38	A	75	ARG	1	0.918	0.959	18.631	-15.279	-15.279	0.000	0.000	0.000	0.000
39	A	76	ARG	1	0.893	0.955	21.768	-11.342	-11.342	0.000	0.000	0.000	0.000
40	A	77	GLN	0	0.048	0.031	17.589	-0.850	-0.850	0.000	0.000	0.000	0.000
41	A	78	PRO	0	-0.007	-0.006	20.919	-0.311	-0.311	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.925	0.975	21.151	-11.151	-11.151	0.000	0.000	0.000	0.000
43	A	80	HIS	0	0.036	0.021	18.063	-0.772	-0.772	0.000	0.000	0.000	0.000
44	A	81	ARG	1	0.903	0.927	21.363	-11.136	-11.136	0.000	0.000	0.000	0.000
45	A	82	VAL	0	-0.006	-0.017	18.537	0.588	0.588	0.000	0.000	0.000	0.000
46	A	83	ARG	1	0.941	0.978	20.409	-12.826	-12.826	0.000	0.000	0.000	0.000
47	A	84	SER	0	0.076	0.030	18.796	-0.342	-0.342	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.045	0.014	16.023	0.586	0.586	0.000	0.000	0.000	0.000
49	A	86	ALA	0	0.062	0.031	13.705	1.081	1.081	0.000	0.000	0.000	0.000
50	A	87	GLN	0	-0.086	-0.063	12.845	1.016	1.016	0.000	0.000	0.000	0.000
51	A	88	ILE	0	0.051	0.035	12.868	0.748	0.748	0.000	0.000	0.000	0.000
52	A	89	ARG	1	0.947	0.978	7.844	-25.336	-25.336	0.000	0.000	0.000	0.000
53	A	90	VAL	0	0.038	0.022	8.518	-1.000	-1.000	0.000	0.000	0.000	0.000
54	A	91	TRP	0	-0.046	-0.022	3.171	0.159	1.682	0.071	-0.672	-0.922	0.006
55	A	92	ARG	1	0.912	0.955	1.729	-121.404	-123.122	22.359	-11.886	-8.755	0.108
56	A	93	ASP	-1	-0.965	-0.987	5.075	32.541	32.714	-0.001	-0.005	-0.167	0.000
57	A	94	GLY	0	0.056	0.023	7.652	-4.734	-4.734	0.000	0.000	0.000	0.000
58	A	95	ALA	0	0.023	0.027	8.784	-3.836	-3.836	0.000	0.000	0.000	0.000
59	A	96	VAL	0	0.026	-0.006	10.152	0.951	0.951	0.000	0.000	0.000	0.000
60	A	97	THR	0	0.001	0.013	10.038	-0.682	-0.682	0.000	0.000	0.000	0.000
61	A	98	LEU	0	0.003	0.002	12.144	0.658	0.658	0.000	0.000	0.000	0.000
62	A	99	ALA	0	-0.057	-0.022	11.857	0.325	0.325	0.000	0.000	0.000	0.000
63	A	100	PRO	0	0.006	0.005	13.732	-1.136	-1.136	0.000	0.000	0.000	0.000
64	A	101	ALA	0	-0.013	-0.020	16.018	0.578	0.578	0.000	0.000	0.000	0.000
65	A	102	ALA	0	-0.018	-0.009	18.459	0.263	0.263	0.000	0.000	0.000	0.000
66	A	103	ASP	-1	-0.951	-0.959	19.692	12.226	12.226	0.000	0.000	0.000	0.000
67	A	119	GLN	0	0.052	0.030	29.877	-0.154	-0.154	0.000	0.000	0.000	0.000
68	A	120	CYS	0	-0.081	-0.054	25.507	0.058	0.058	0.000	0.000	0.000	0.000
69	A	121	MET	0	-0.004	0.005	28.265	0.189	0.189	0.000	0.000	0.000	0.000
70	A	122	GLU	-1	-0.872	-0.947	25.753	12.201	12.201	0.000	0.000	0.000	0.000
71	A	123	THR	0	0.062	0.007	26.664	0.446	0.446	0.000	0.000	0.000	0.000
72	A	124	GLU	-1	-0.769	-0.864	27.651	10.421	10.421	0.000	0.000	0.000	0.000
73	A	125	VAL	0	-0.067	-0.017	21.583	0.236	0.236	0.000	0.000	0.000	0.000
74	A	126	ILE	0	0.002	0.001	23.894	0.454	0.454	0.000	0.000	0.000	0.000
75	A	127	GLU	-1	-0.847	-0.895	25.162	10.736	10.736	0.000	0.000	0.000	0.000
76	A	128	SER	0	-0.076	-0.020	23.567	0.356	0.356	0.000	0.000	0.000	0.000
77	A	129	LEU	0	-0.006	-0.032	18.841	0.500	0.500	0.000	0.000	0.000	0.000
78	A	130	GLY	0	0.039	0.013	22.187	0.275	0.275	0.000	0.000	0.000	0.000
79	A	131	ILE	0	0.032	0.025	24.598	0.010	0.010	0.000	0.000	0.000	0.000
80	A	132	ILE	0	-0.076	-0.019	18.215	0.099	0.099	0.000	0.000	0.000	0.000
81	A	133	ILE	0	-0.001	-0.001	18.978	0.309	0.309	0.000	0.000	0.000	0.000
82	A	134	TYR	0	0.047	0.028	21.423	0.224	0.224	0.000	0.000	0.000	0.000
83	A	135	LYS	1	0.978	0.961	22.490	-11.704	-11.704	0.000	0.000	0.000	0.000
84	A	136	ALA	0	-0.016	-0.012	18.345	0.051	0.051	0.000	0.000	0.000	0.000
85	A	137	LEU	0	-0.059	-0.046	20.205	0.129	0.129	0.000	0.000	0.000	0.000
86	A	138	ASP	-1	-0.941	-0.958	22.617	10.753	10.753	0.000	0.000	0.000	0.000
87	A	139	TYR	0	-0.050	-0.017	18.804	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	140	GLY	0	-0.016	-0.019	22.519	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	141	LEU	0	0.016	0.040	24.819	-0.277	-0.277	0.000	0.000	0.000	0.000
90	A	142	LYS	1	0.819	0.899	28.155	-9.370	-9.370	0.000	0.000	0.000	0.000
91	A	143	GLU	-1	-0.931	-0.964	31.012	8.707	8.707	0.000	0.000	0.000	0.000
92	A	144	ASN	0	-0.051	-0.039	33.348	0.114	0.114	0.000	0.000	0.000	0.000
93	A	145	GLU	-1	-0.919	-0.941	30.982	9.161	9.161	0.000	0.000	0.000	0.000
94	A	146	GLU	-1	-0.867	-0.938	31.027	9.302	9.302	0.000	0.000	0.000	0.000
95	A	147	ARG	1	0.850	0.918	23.640	-11.959	-11.959	0.000	0.000	0.000	0.000
96	A	148	GLU	-1	-0.914	-0.952	30.203	8.556	8.556	0.000	0.000	0.000	0.000
97	A	149	LEU	0	-0.035	-0.018	26.594	0.453	0.453	0.000	0.000	0.000	0.000
98	A	150	SER	0	-0.054	-0.036	29.132	-0.440	-0.440	0.000	0.000	0.000	0.000
99	A	151	PRO	0	0.087	0.030	31.021	0.219	0.219	0.000	0.000	0.000	0.000
100	A	152	PRO	0	-0.051	-0.024	30.631	0.028	0.028	0.000	0.000	0.000	0.000
101	A	153	LEU	0	-0.039	-0.027	24.939	0.294	0.294	0.000	0.000	0.000	0.000
102	A	154	GLU	-1	-0.852	-0.916	29.042	9.526	9.526	0.000	0.000	0.000	0.000
103	A	155	GLN	0	-0.012	-0.010	31.103	0.245	0.245	0.000	0.000	0.000	0.000
104	A	156	LEU	0	-0.004	-0.006	25.021	0.032	0.032	0.000	0.000	0.000	0.000
105	A	157	ILE	0	-0.015	-0.025	25.116	0.193	0.193	0.000	0.000	0.000	0.000
106	A	158	ASP	-1	-0.808	-0.906	28.419	9.454	9.454	0.000	0.000	0.000	0.000
107	A	159	HIS	0	-0.107	-0.051	31.381	-0.144	-0.144	0.000	0.000	0.000	0.000
108	A	160	MET	0	-0.162	-0.089	23.315	0.096	0.096	0.000	0.000	0.000	0.000
109	A	161	ALA	0	-0.002	-0.022	28.436	0.116	0.116	0.000	0.000	0.000	0.000
110	A	162	ASN	0	-0.079	-0.010	30.141	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	163	THR	0	-0.030	-0.025	33.302	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	164	VAL	0	0.020	0.015	35.222	0.050	0.050	0.000	0.000	0.000	0.000
113	A	165	GLU	-1	-0.986	-0.977	37.864	7.393	7.393	0.000	0.000	0.000	0.000
114	A	192	ALA	0	0.064	0.033	35.522	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	193	ILE	0	-0.046	-0.038	28.889	0.171	0.171	0.000	0.000	0.000	0.000
116	A	194	ARG	1	0.915	0.957	31.007	-9.398	-9.398	0.000	0.000	0.000	0.000
117	A	195	SER	0	-0.033	-0.033	28.002	0.155	0.155	0.000	0.000	0.000	0.000
118	A	196	TYR	0	0.071	0.023	22.735	0.109	0.109	0.000	0.000	0.000	0.000
119	A	197	ARG	1	0.901	0.945	24.793	-10.764	-10.764	0.000	0.000	0.000	0.000
120	A	198	ASP	-1	-0.864	-0.926	26.081	10.519	10.519	0.000	0.000	0.000	0.000
121	A	199	VAL	0	0.095	0.046	23.701	-0.158	-0.158	0.000	0.000	0.000	0.000
122	A	200	MET	0	-0.005	0.022	20.032	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	201	LYS	1	0.932	0.960	24.450	-10.131	-10.131	0.000	0.000	0.000	0.000
124	A	202	LEU	0	0.085	0.053	27.739	-0.223	-0.223	0.000	0.000	0.000	0.000
125	A	203	CYS	0	-0.023	0.012	23.264	0.075	0.075	0.000	0.000	0.000	0.000
126	A	204	ALA	0	-0.057	-0.014	25.057	0.142	0.142	0.000	0.000	0.000	0.000
127	A	205	ALA	0	0.028	0.030	26.095	-0.153	-0.153	0.000	0.000	0.000	0.000
128	A	206	HIS	1	0.789	0.885	24.759	-12.390	-12.390	0.000	0.000	0.000	0.000
129	A	207	LEU	0	-0.010	0.007	23.670	0.097	0.097	0.000	0.000	0.000	0.000
130	A	208	PRO	0	-0.009	-0.006	27.961	-0.289	-0.289	0.000	0.000	0.000	0.000
131	A	209	THR	0	0.002	0.011	28.699	-0.552	-0.552	0.000	0.000	0.000	0.000
132	A	210	GLU	-1	-0.904	-0.948	27.977	11.018	11.018	0.000	0.000	0.000	0.000
133	A	211	SER	0	-0.051	-0.049	26.772	0.320	0.320	0.000	0.000	0.000	0.000
134	A	212	ASP	-1	-0.861	-0.926	24.478	12.825	12.825	0.000	0.000	0.000	0.000
135	A	213	ALA	0	0.010	0.000	22.582	0.756	0.756	0.000	0.000	0.000	0.000
136	A	214	PRO	0	-0.080	-0.046	19.233	0.774	0.774	0.000	0.000	0.000	0.000
137	A	215	ASN	0	0.016	0.009	17.719	2.063	2.063	0.000	0.000	0.000	0.000
138	A	216	HIS	0	-0.049	-0.005	18.038	1.121	1.121	0.000	0.000	0.000	0.000
139	A	217	TYR	0	0.035	-0.044	17.971	0.650	0.650	0.000	0.000	0.000	0.000
140	A	218	GLN	0	-0.029	0.015	12.915	1.092	1.092	0.000	0.000	0.000	0.000
141	A	219	ALA	0	-0.007	-0.004	13.950	1.164	1.164	0.000	0.000	0.000	0.000
142	A	220	VAL	0	0.041	0.018	13.976	1.129	1.129	0.000	0.000	0.000	0.000
143	A	221	CYS	0	-0.011	0.001	11.660	-0.233	-0.233	0.000	0.000	0.000	0.000
144	A	222	ARG	1	0.949	0.969	9.772	-22.833	-22.833	0.000	0.000	0.000	0.000
145	A	223	ALA	0	-0.041	-0.012	9.861	1.978	1.978	0.000	0.000	0.000	0.000
146	A	224	LEU	0	0.088	0.054	11.674	0.080	0.080	0.000	0.000	0.000	0.000
147	A	225	PHE	0	-0.042	0.020	2.994	1.230	2.035	0.151	-0.309	-0.647	-0.001
148	A	226	ALA	0	-0.033	-0.033	8.264	0.532	0.532	0.000	0.000	0.000	0.000
149	A	227	GLU	-1	-0.882	-0.954	9.515	18.005	18.005	0.000	0.000	0.000	0.000
150	A	228	THR	0	-0.060	-0.057	8.917	-1.538	-1.538	0.000	0.000	0.000	0.000
151	A	229	MET	0	-0.056	-0.030	5.106	0.813	0.875	-0.001	-0.022	-0.038	0.000
152	A	230	GLU	-1	-0.987	-0.986	8.136	19.592	19.592	0.000	0.000	0.000	0.000
153	A	231	LEU	0	-0.031	-0.003	11.707	-1.192	-1.192	0.000	0.000	0.000	0.000
154	A	232	HIS	1	0.865	0.953	9.495	-21.311	-21.311	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASP)