FMO DATABASE

FMODB ID: J3549

Calculation Name: 3RBW-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RBW

Chain ID: C

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	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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1493565.273294
FMO2-HF: Nuclear repulsion	1431449.174146
FMO2-HF: Total energy	-62116.099148
FMO2-MP2: Total energy	-62292.022592

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(C:37:ARG)

Summations of interaction energy for fragment #1(C:37:ARG)

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.
-134.65	-133.56	26.656	-13.737	-14.006	-0.121

Interaction energy analysis for fragmet #1(C:37:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.904 / q_NPA : 0.946

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	C	39	ALA	0	-0.035	-0.017	2.630	1.909	7.231	0.081	-2.879	-2.523	0.003
4	C	40	LEU	0	0.029	0.024	2.547	-17.224	-16.422	3.446	-1.346	-2.902	-0.011
5	C	41	SER	0	-0.091	-0.037	4.836	11.443	11.528	-0.001	-0.006	-0.077	0.000
6	C	42	LEU	0	0.062	0.017	6.894	-1.884	-1.884	0.000	0.000	0.000	0.000
7	C	43	GLU	-1	-0.805	-0.893	8.446	-24.409	-24.409	0.000	0.000	0.000	0.000
8	C	44	GLU	-1	-0.817	-0.892	1.714	-119.294	-127.371	22.934	-8.573	-6.283	-0.108
9	C	45	ILE	0	0.012	0.010	5.815	0.794	0.794	0.000	0.000	0.000	0.000
10	C	46	LEU	0	-0.011	0.009	7.966	2.015	2.015	0.000	0.000	0.000	0.000
11	C	47	ARG	1	0.854	0.911	7.982	29.642	29.642	0.000	0.000	0.000	0.000
12	C	48	LEU	0	-0.033	-0.003	4.834	2.174	2.174	0.000	0.000	0.000	0.000
13	C	49	TYR	0	0.015	-0.005	9.163	2.831	2.831	0.000	0.000	0.000	0.000
14	C	50	ASN	0	-0.026	0.008	11.802	1.626	1.626	0.000	0.000	0.000	0.000
15	C	51	GLN	0	-0.067	-0.042	13.791	2.291	2.291	0.000	0.000	0.000	0.000
16	C	52	PRO	0	-0.016	0.012	14.511	-1.427	-1.427	0.000	0.000	0.000	0.000
17	C	53	ILE	0	0.012	0.023	13.748	-0.159	-0.159	0.000	0.000	0.000	0.000
18	C	54	ASN	0	0.073	0.019	16.249	1.424	1.424	0.000	0.000	0.000	0.000
19	C	55	GLU	-1	-0.738	-0.873	19.417	-12.473	-12.473	0.000	0.000	0.000	0.000
20	C	56	GLU	-1	-0.844	-0.923	21.440	-13.504	-13.504	0.000	0.000	0.000	0.000
21	C	57	GLN	0	0.033	0.001	15.437	-0.188	-0.188	0.000	0.000	0.000	0.000
22	C	58	ALA	0	0.010	0.008	17.620	-0.738	-0.738	0.000	0.000	0.000	0.000
23	C	59	TRP	0	0.000	0.002	19.404	-0.027	-0.027	0.000	0.000	0.000	0.000
24	C	60	ALA	0	-0.004	-0.006	18.031	-0.114	-0.114	0.000	0.000	0.000	0.000
25	C	61	VAL	0	0.033	0.002	14.249	-0.245	-0.245	0.000	0.000	0.000	0.000
26	C	62	CYS	0	0.037	0.022	16.851	-0.113	-0.113	0.000	0.000	0.000	0.000
27	C	63	TYR	0	-0.004	0.001	19.754	0.801	0.801	0.000	0.000	0.000	0.000
28	C	64	GLN	0	-0.018	-0.030	15.793	1.210	1.210	0.000	0.000	0.000	0.000
29	C	65	CYS	0	0.005	0.021	17.082	-0.344	-0.344	0.000	0.000	0.000	0.000
30	C	66	CYS	0	-0.055	-0.024	17.966	0.450	0.450	0.000	0.000	0.000	0.000
31	C	67	GLY	0	0.002	-0.006	20.573	0.669	0.669	0.000	0.000	0.000	0.000
32	C	68	SER	0	-0.017	-0.031	16.163	0.451	0.451	0.000	0.000	0.000	0.000
33	C	69	LEU	0	-0.010	0.010	18.586	0.352	0.352	0.000	0.000	0.000	0.000
34	C	70	ARG	1	0.866	0.899	21.202	11.967	11.967	0.000	0.000	0.000	0.000
35	C	71	ALA	0	-0.031	-0.012	20.671	0.477	0.477	0.000	0.000	0.000	0.000
36	C	72	ALA	0	0.018	0.010	20.315	0.127	0.127	0.000	0.000	0.000	0.000
37	C	73	ALA	0	0.018	0.009	22.449	0.356	0.356	0.000	0.000	0.000	0.000
38	C	74	ARG	0	0.054	0.044	25.816	0.593	0.593	0.000	0.000	0.000	0.000
39	C	75	ARG	1	0.867	0.940	21.268	14.063	14.063	0.000	0.000	0.000	0.000
40	C	76	ARG	1	0.904	0.958	25.475	10.087	10.087	0.000	0.000	0.000	0.000
41	C	77	GLN	0	0.021	0.021	20.440	0.479	0.479	0.000	0.000	0.000	0.000
42	C	78	PRO	0	-0.016	-0.005	22.292	0.149	0.149	0.000	0.000	0.000	0.000
43	C	79	ARG	1	0.878	0.932	22.551	10.786	10.786	0.000	0.000	0.000	0.000
44	C	80	HIS	0	0.016	0.012	18.957	0.146	0.146	0.000	0.000	0.000	0.000
45	C	81	ARG	1	0.835	0.895	20.917	12.067	12.067	0.000	0.000	0.000	0.000
46	C	82	VAL	0	0.005	-0.002	16.252	-0.710	-0.710	0.000	0.000	0.000	0.000
47	C	83	ARG	1	0.921	0.965	16.741	14.930	14.930	0.000	0.000	0.000	0.000
48	C	84	SER	0	0.052	0.002	12.869	0.620	0.620	0.000	0.000	0.000	0.000
49	C	85	ALA	0	0.052	0.026	12.406	-0.494	-0.494	0.000	0.000	0.000	0.000
50	C	86	ALA	0	0.044	0.030	9.129	-2.277	-2.277	0.000	0.000	0.000	0.000
51	C	87	GLN	0	-0.055	-0.051	9.170	-2.480	-2.480	0.000	0.000	0.000	0.000
52	C	88	ILE	0	0.031	0.028	11.851	0.231	0.231	0.000	0.000	0.000	0.000
53	C	89	ARG	1	0.839	0.915	7.572	31.084	31.084	0.000	0.000	0.000	0.000
54	C	90	VAL	0	0.043	0.011	8.692	3.208	3.208	0.000	0.000	0.000	0.000
55	C	91	TRP	0	-0.038	-0.051	6.822	-5.417	-5.417	0.000	0.000	0.000	0.000
56	C	92	ARG	1	0.910	0.934	3.009	41.844	42.550	0.016	-0.261	-0.461	0.000
57	C	93	ASP	-1	-0.914	-0.963	7.806	-21.488	-21.488	0.000	0.000	0.000	0.000
58	C	94	GLY	0	0.056	0.028	10.789	2.056	2.056	0.000	0.000	0.000	0.000
59	C	95	ALA	0	-0.040	0.005	11.754	1.439	1.439	0.000	0.000	0.000	0.000
60	C	96	VAL	0	0.041	0.021	11.419	-2.061	-2.061	0.000	0.000	0.000	0.000
61	C	97	THR	0	0.026	0.038	12.144	1.256	1.256	0.000	0.000	0.000	0.000
62	C	98	LEU	0	-0.011	-0.016	13.427	-1.136	-1.136	0.000	0.000	0.000	0.000
63	C	99	ALA	0	-0.026	0.001	11.509	1.042	1.042	0.000	0.000	0.000	0.000
64	C	100	PRO	0	0.022	0.017	13.645	0.958	0.958	0.000	0.000	0.000	0.000
65	C	101	ALA	0	-0.020	-0.014	14.092	-1.250	-1.250	0.000	0.000	0.000	0.000
66	C	102	ALA	0	0.017	0.020	13.705	0.425	0.425	0.000	0.000	0.000	0.000
67	C	119	GLN	0	-0.010	-0.016	28.774	0.002	0.002	0.000	0.000	0.000	0.000
68	C	120	CYS	0	0.021	0.005	26.708	-0.210	-0.210	0.000	0.000	0.000	0.000
69	C	121	MET	0	-0.021	0.007	28.836	0.060	0.060	0.000	0.000	0.000	0.000
70	C	122	GLU	-1	-0.862	-0.946	27.473	-11.509	-11.509	0.000	0.000	0.000	0.000
71	C	123	THR	0	0.057	0.007	27.369	-0.361	-0.361	0.000	0.000	0.000	0.000
72	C	124	GLU	-1	-0.758	-0.867	26.992	-11.072	-11.072	0.000	0.000	0.000	0.000
73	C	125	VAL	0	-0.066	-0.013	21.820	-0.374	-0.374	0.000	0.000	0.000	0.000
74	C	126	ILE	0	0.013	0.004	23.113	-0.539	-0.539	0.000	0.000	0.000	0.000
75	C	127	GLU	-1	-0.889	-0.939	24.261	-12.563	-12.563	0.000	0.000	0.000	0.000
76	C	128	SER	0	-0.023	-0.009	21.466	-0.489	-0.489	0.000	0.000	0.000	0.000
77	C	129	LEU	0	-0.027	-0.034	18.128	-0.638	-0.638	0.000	0.000	0.000	0.000
78	C	130	GLY	0	0.074	0.057	20.536	-0.505	-0.505	0.000	0.000	0.000	0.000
79	C	131	ILE	0	0.040	0.025	21.529	-0.445	-0.445	0.000	0.000	0.000	0.000
80	C	132	ILE	0	-0.098	-0.048	15.777	-0.453	-0.453	0.000	0.000	0.000	0.000
81	C	133	ILE	0	0.011	-0.010	17.026	-0.930	-0.930	0.000	0.000	0.000	0.000
82	C	134	TYR	0	0.063	0.047	19.198	-0.282	-0.282	0.000	0.000	0.000	0.000
83	C	135	LYS	1	0.947	0.964	18.363	15.212	15.212	0.000	0.000	0.000	0.000
84	C	136	ALA	0	-0.057	-0.022	15.434	-0.492	-0.492	0.000	0.000	0.000	0.000
85	C	137	LEU	0	-0.045	-0.030	16.720	-0.507	-0.507	0.000	0.000	0.000	0.000
86	C	138	ASP	-1	-0.880	-0.944	19.555	-13.032	-13.032	0.000	0.000	0.000	0.000
87	C	139	TYR	0	-0.038	-0.013	13.802	-0.448	-0.448	0.000	0.000	0.000	0.000
88	C	140	GLY	0	0.001	-0.010	18.219	0.208	0.208	0.000	0.000	0.000	0.000
89	C	141	LEU	0	-0.026	0.012	19.644	0.496	0.496	0.000	0.000	0.000	0.000
90	C	142	LYS	1	0.723	0.833	23.123	12.408	12.408	0.000	0.000	0.000	0.000
91	C	143	GLU	-1	-0.910	-0.956	25.724	-10.862	-10.862	0.000	0.000	0.000	0.000
92	C	144	ASN	0	-0.086	-0.052	28.194	0.034	0.034	0.000	0.000	0.000	0.000
93	C	145	GLU	-1	-0.847	-0.900	26.124	-11.362	-11.362	0.000	0.000	0.000	0.000
94	C	146	GLU	-1	-0.863	-0.921	27.216	-10.446	-10.446	0.000	0.000	0.000	0.000
95	C	147	ARG	1	0.788	0.877	19.788	14.537	14.537	0.000	0.000	0.000	0.000
96	C	148	GLU	-1	-0.926	-0.953	26.742	-9.592	-9.592	0.000	0.000	0.000	0.000
97	C	149	LEU	0	-0.051	-0.030	24.520	-0.411	-0.411	0.000	0.000	0.000	0.000
98	C	150	SER	0	-0.029	-0.034	28.019	0.499	0.499	0.000	0.000	0.000	0.000
99	C	151	PRO	0	0.094	0.029	30.444	-0.118	-0.118	0.000	0.000	0.000	0.000
100	C	152	PRO	0	-0.062	-0.027	30.014	0.003	0.003	0.000	0.000	0.000	0.000
101	C	153	LEU	0	-0.010	-0.014	23.663	-0.173	-0.173	0.000	0.000	0.000	0.000
102	C	154	GLU	-1	-0.905	-0.948	27.571	-10.014	-10.014	0.000	0.000	0.000	0.000
103	C	155	GLN	0	-0.017	-0.017	29.597	0.137	0.137	0.000	0.000	0.000	0.000
104	C	156	LEU	0	-0.027	-0.003	24.568	-0.008	-0.008	0.000	0.000	0.000	0.000
105	C	157	ILE	0	0.013	-0.003	23.373	-0.301	-0.301	0.000	0.000	0.000	0.000
106	C	158	ASP	-1	-0.865	-0.923	26.956	-10.318	-10.318	0.000	0.000	0.000	0.000
107	C	159	HIS	0	-0.055	-0.049	30.196	0.036	0.036	0.000	0.000	0.000	0.000
108	C	160	MET	0	-0.159	-0.068	22.921	0.030	0.030	0.000	0.000	0.000	0.000
109	C	161	ALA	0	0.093	0.051	26.823	-0.423	-0.423	0.000	0.000	0.000	0.000
110	C	162	ASN	0	-0.121	-0.051	29.095	0.460	0.460	0.000	0.000	0.000	0.000
111	C	192	ALA	0	0.001	-0.011	35.786	-0.054	-0.054	0.000	0.000	0.000	0.000
112	C	193	ILE	0	0.013	0.016	29.235	0.055	0.055	0.000	0.000	0.000	0.000
113	C	194	ARG	1	0.914	0.946	31.649	8.802	8.802	0.000	0.000	0.000	0.000
114	C	195	SER	0	-0.033	-0.021	29.940	-0.037	-0.037	0.000	0.000	0.000	0.000
115	C	196	TYR	0	0.094	0.028	24.203	0.014	0.014	0.000	0.000	0.000	0.000
116	C	197	ARG	1	0.871	0.922	26.366	9.708	9.708	0.000	0.000	0.000	0.000
117	C	198	ASP	-1	-0.823	-0.891	28.515	-9.842	-9.842	0.000	0.000	0.000	0.000
118	C	199	VAL	0	0.137	0.061	24.749	0.181	0.181	0.000	0.000	0.000	0.000
119	C	200	MET	0	-0.061	-0.013	23.109	-0.019	-0.019	0.000	0.000	0.000	0.000
120	C	201	LYS	1	0.939	0.964	26.198	9.649	9.649	0.000	0.000	0.000	0.000
121	C	202	LEU	0	0.053	0.037	28.669	0.256	0.256	0.000	0.000	0.000	0.000
122	C	203	CYS	0	-0.017	-0.001	24.445	-0.099	-0.099	0.000	0.000	0.000	0.000
123	C	204	ALA	0	-0.025	0.003	26.561	-0.173	-0.173	0.000	0.000	0.000	0.000
124	C	205	ALA	0	0.048	0.030	27.905	0.146	0.146	0.000	0.000	0.000	0.000
125	C	206	HIS	1	0.802	0.914	25.275	12.518	12.518	0.000	0.000	0.000	0.000
126	C	207	LEU	0	-0.021	0.001	25.545	-0.162	-0.162	0.000	0.000	0.000	0.000
127	C	208	PRO	0	0.005	-0.002	29.743	0.289	0.289	0.000	0.000	0.000	0.000
128	C	209	THR	0	-0.019	-0.003	31.141	0.477	0.477	0.000	0.000	0.000	0.000
129	C	210	GLU	-1	-0.928	-0.960	30.241	-10.023	-10.023	0.000	0.000	0.000	0.000
130	C	211	SER	0	-0.045	-0.034	29.481	-0.230	-0.230	0.000	0.000	0.000	0.000
131	C	212	ASP	-1	-0.915	-0.961	26.643	-11.182	-11.182	0.000	0.000	0.000	0.000
132	C	213	ALA	0	0.069	0.036	24.734	-0.484	-0.484	0.000	0.000	0.000	0.000
133	C	214	PRO	0	-0.062	-0.034	21.977	-0.659	-0.659	0.000	0.000	0.000	0.000
134	C	215	ASN	0	0.011	-0.007	20.615	-1.054	-1.054	0.000	0.000	0.000	0.000
135	C	216	HIS	0	-0.005	0.007	20.818	-0.651	-0.651	0.000	0.000	0.000	0.000
136	C	217	TYR	0	0.035	-0.019	19.487	-0.738	-0.738	0.000	0.000	0.000	0.000
137	C	218	GLN	0	-0.010	0.016	15.027	-0.730	-0.730	0.000	0.000	0.000	0.000
138	C	219	ALA	0	0.008	-0.004	15.661	-1.426	-1.426	0.000	0.000	0.000	0.000
139	C	220	VAL	0	-0.008	0.016	16.677	-0.742	-0.742	0.000	0.000	0.000	0.000
140	C	221	CYS	0	-0.052	-0.012	13.242	-0.895	-0.895	0.000	0.000	0.000	0.000
141	C	222	ARG	1	0.882	0.921	11.985	17.246	17.246	0.000	0.000	0.000	0.000
142	C	223	ALA	0	-0.035	0.005	12.133	-1.396	-1.396	0.000	0.000	0.000	0.000
143	C	224	LEU	0	0.063	0.032	11.182	-1.247	-1.247	0.000	0.000	0.000	0.000
144	C	225	PHE	0	-0.057	0.002	4.369	-3.515	-3.286	-0.001	-0.024	-0.204	0.000
145	C	226	ALA	0	0.021	-0.004	8.097	-3.139	-3.139	0.000	0.000	0.000	0.000
146	C	227	GLU	-1	-0.871	-0.942	10.017	-21.511	-21.511	0.000	0.000	0.000	0.000
147	C	228	THR	0	-0.059	-0.049	6.035	0.714	0.714	0.000	0.000	0.000	0.000
148	C	229	MET	0	-0.083	-0.042	3.072	-9.678	-8.408	0.149	-0.417	-1.002	-0.005
149	C	230	GLU	-1	-0.968	-0.955	6.780	-22.921	-22.921	0.000	0.000	0.000	0.000
150	C	231	LEU	0	-0.066	-0.024	8.415	1.174	1.174	0.000	0.000	0.000	0.000
151	C	232	HIS	0	-0.024	-0.009	3.438	-9.533	-8.780	0.032	-0.231	-0.554	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:37:ARG)