FMO DATABASE

FMODB ID: VR4V1

Calculation Name: 1RL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RL6

Chain ID: A

ChEMBL ID:

UniProt ID: P02391

Base Structure: X-ray

Registration Date: 2023-06-21

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1400210.883724
FMO2-HF: Nuclear repulsion	1338785.757961
FMO2-HF: Total energy	-61425.125763
FMO2-MP2: Total energy	-61607.573315

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-12.668	-6.87	4.129	-3.624	-6.303	-0.023

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.026

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	9	GLU	-1	-0.922	-0.956	3.878	-2.070	-0.647	-0.006	-0.552	-0.864	0.001
4	A	10	ILE	0	-0.005	-0.004	5.234	0.435	0.476	-0.001	-0.003	-0.036	0.000
5	A	11	PRO	0	0.008	0.015	8.309	0.119	0.119	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.038	-0.002	11.166	0.085	0.085	0.000	0.000	0.000	0.000
7	A	13	GLY	0	-0.017	-0.007	14.530	0.031	0.031	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.022	-0.005	11.684	0.059	0.059	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.057	-0.026	13.592	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	16	VAL	0	0.026	0.011	9.536	0.032	0.032	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.038	-0.020	12.682	0.012	0.012	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.011	0.007	10.394	0.018	0.018	0.000	0.000	0.000	0.000
13	A	19	ASN	0	-0.006	0.001	13.803	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.032	0.019	16.488	0.013	0.013	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.003	-0.010	14.400	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	22	THR	0	0.016	0.007	15.299	0.034	0.034	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.007	0.009	10.627	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	24	THR	0	0.031	0.016	13.844	0.029	0.029	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.014	-0.003	11.660	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.872	0.907	14.452	0.231	0.231	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.064	0.025	15.722	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	28	PRO	0	-0.017	-0.005	17.346	0.039	0.039	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.817	0.911	19.646	0.285	0.285	0.000	0.000	0.000	0.000
24	A	30	GLY	0	-0.009	0.000	20.608	0.029	0.029	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.809	-0.893	18.708	-0.188	-0.188	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.044	-0.008	15.780	0.028	0.028	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.012	-0.007	16.665	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.890	0.947	14.545	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	35	THR	0	0.008	0.015	15.468	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.010	-0.019	11.663	0.039	0.039	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.039	0.019	14.885	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.025	-0.001	14.923	0.057	0.057	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.834	-0.897	16.020	0.445	0.445	0.000	0.000	0.000	0.000
34	A	40	MET	0	-0.144	-0.055	10.754	0.193	0.193	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.030	0.027	10.649	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.031	-0.024	7.322	0.301	0.301	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.040	-0.043	6.618	0.030	0.030	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.027	-0.004	6.693	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.762	-0.816	4.964	-0.293	-0.293	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.010	-0.004	6.947	-0.209	-0.209	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.015	-0.016	6.893	0.166	0.166	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.019	-0.010	2.246	-1.280	-0.757	1.769	-0.649	-1.643	-0.001
43	A	49	ILE	0	0.003	0.009	4.374	0.398	0.674	-0.001	-0.046	-0.229	0.000
44	A	50	THR	0	-0.041	-0.050	2.607	-5.164	-1.932	2.363	-2.396	-3.200	-0.023
45	A	51	VAL	0	0.002	-0.005	3.659	-0.356	-0.246	0.006	0.041	-0.158	0.000
46	A	52	THR	0	0.004	0.013	5.832	0.951	0.951	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.824	0.879	8.521	-1.694	-1.694	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.012	0.020	11.678	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	55	SER	0	0.017	-0.013	14.929	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.761	-0.851	12.831	1.132	1.132	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.793	-0.873	15.392	0.389	0.389	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.930	0.956	16.653	-0.293	-0.293	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.029	0.016	17.153	0.070	0.070	0.000	0.000	0.000	0.000
54	A	60	HIS	0	0.037	-0.002	14.546	0.079	0.079	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.811	0.892	12.197	-0.669	-0.669	0.000	0.000	0.000	0.000
56	A	62	ALA	0	0.014	0.006	12.248	0.180	0.180	0.000	0.000	0.000	0.000
57	A	63	LEU	0	0.016	0.018	13.476	0.046	0.046	0.000	0.000	0.000	0.000
58	A	64	HIS	0	0.050	0.019	6.122	-0.196	-0.196	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.020	-0.006	8.595	0.383	0.383	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.013	-0.010	9.864	-0.110	-0.110	0.000	0.000	0.000	0.000
61	A	67	THR	0	-0.006	-0.016	8.390	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.905	0.945	4.338	-4.638	-4.445	-0.001	-0.019	-0.173	0.000
63	A	69	SER	0	-0.013	-0.008	6.802	-0.545	-0.545	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.001	-0.010	9.740	-0.243	-0.243	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.018	0.012	6.637	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.026	0.017	7.576	-0.269	-0.269	0.000	0.000	0.000	0.000
67	A	73	ASN	0	-0.036	-0.027	8.947	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.034	-0.005	11.623	0.007	0.007	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.039	0.019	8.604	0.018	0.018	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.813	-0.839	11.755	-0.288	-0.288	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.038	0.017	13.923	0.025	0.025	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.008	-0.001	14.497	0.023	0.023	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.020	-0.030	13.949	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.847	0.917	14.045	0.463	0.463	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.002	0.014	18.130	0.030	0.030	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.098	-0.084	15.825	0.018	0.018	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.796	-0.909	22.009	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.798	0.885	25.730	0.039	0.039	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.059	0.059	28.643	0.002	0.002	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.034	-0.020	31.992	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.841	-0.917	35.339	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.054	0.000	38.906	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.016	0.011	42.557	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.057	0.008	45.461	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.014	-0.001	49.139	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.027	0.013	51.292	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.058	-0.018	46.306	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.916	0.950	45.061	0.023	0.023	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.004	-0.004	40.908	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.026	-0.004	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.842	0.909	34.213	0.067	0.067	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.007	0.021	40.303	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.028	0.013	40.049	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.890	0.932	31.036	0.060	0.060	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.825	0.899	36.259	0.029	0.029	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.013	0.009	36.851	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.024	-0.014	39.067	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.030	0.010	40.256	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.016	-0.021	43.918	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.010	0.010	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.051	0.031	47.499	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.040	-0.038	46.146	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.010	-0.020	51.766	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	HIS	0	0.030	0.031	51.401	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	PRO	0	-0.017	-0.005	47.199	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.003	-0.004	42.829	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.823	-0.896	42.484	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.002	-0.005	36.286	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.877	-0.950	36.071	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.100	-0.032	31.477	0.004	0.004	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.840	-0.932	29.828	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.889	-0.941	27.056	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.002	0.000	25.007	0.006	0.006	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.075	-0.033	24.982	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.767	-0.889	27.695	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.025	-0.014	30.083	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.846	-0.895	30.344	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.003	-0.023	34.158	0.005	0.005	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.006	0.012	34.905	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.026	0.004	37.514	0.001	0.001	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.041	0.022	40.709	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	THR	0	0.004	-0.005	42.385	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.796	0.882	35.335	0.049	0.049	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.030	0.006	34.828	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.004	-0.004	29.704	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.017	0.029	28.769	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.813	0.873	26.228	0.110	0.110	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.059	0.023	24.184	0.009	0.009	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.037	0.026	18.940	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	136	ASP	-1	-0.834	-0.919	18.883	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.916	0.944	19.992	0.062	0.062	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.044	-0.008	21.698	0.011	0.011	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.916	0.940	23.480	0.023	0.023	0.000	0.000	0.000	0.000
134	A	140	VAL	0	-0.014	0.015	24.480	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.030	-0.017	25.851	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.901	-0.942	27.518	0.023	0.023	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.045	0.032	29.298	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.020	-0.012	30.383	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.002	-0.004	31.732	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.034	-0.034	32.922	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.010	0.002	33.776	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.799	0.856	36.150	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.011	-0.011	37.732	0.001	0.001	0.000	0.000	0.000	0.000
144	A	150	VAL	0	0.015	0.026	39.627	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.818	0.907	41.927	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.034	0.032	40.925	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	PRO	0	-0.054	-0.021	41.337	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.780	-0.883	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.022	0.000	47.582	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.006	0.012	48.554	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.822	0.886	50.065	0.007	0.007	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.058	0.038	46.495	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.895	0.948	45.526	0.006	0.006	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.000	-0.001	44.605	0.003	0.003	0.000	0.000	0.000	0.000
155	A	161	ILE	0	-0.014	0.005	38.624	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.881	0.947	38.767	0.017	0.017	0.000	0.000	0.000	0.000
157	A	163	TYR	0	0.032	-0.012	32.352	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.861	-0.923	32.032	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.034	0.031	33.892	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.812	-0.870	34.863	0.003	0.003	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.003	-0.001	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.009	-0.001	39.323	0.004	0.004	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.953	0.971	42.058	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.035	0.003	45.351	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)