FMO DATABASE

FMODB ID: 943R2

Calculation Name: 4RUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RUV

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G000

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-864370.226009
FMO2-HF: Nuclear repulsion	821229.826214
FMO2-HF: Total energy	-43140.399795
FMO2-MP2: Total energy	-43264.634913

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:1:MET)

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

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.
-16.253	-5.336	10.192	-6.256	-14.851	-0.034

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.001

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	3	SER	0	0.010	0.015	3.876	-0.642	0.669	-0.011	-0.585	-0.715	0.003
4	A	4	ILE	0	0.023	0.020	6.289	0.283	0.283	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.955	0.969	8.763	0.162	0.162	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.010	-0.019	12.038	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.068	0.012	13.906	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.845	-0.905	16.243	0.142	0.142	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.051	-0.015	11.736	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.077	0.021	10.833	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.852	0.907	12.673	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.052	-0.027	14.255	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.044	-0.006	9.227	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.017	0.014	11.602	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.048	-0.017	13.351	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.006	0.009	12.736	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.844	-0.922	14.882	0.281	0.281	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.033	0.000	12.626	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.006	-0.007	12.583	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	0.004	8.431	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.013	0.011	5.954	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.013	-0.013	5.578	0.161	0.161	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.810	0.892	2.329	0.371	1.462	1.325	-0.522	-1.895	0.003
24	A	24	PHE	0	0.006	0.000	5.675	-0.738	-0.730	-0.001	-0.010	0.003	0.000
25	A	25	GLU	-1	-0.796	-0.915	5.077	-1.205	-1.149	-0.001	-0.002	-0.052	0.000
26	A	26	ALA	0	0.061	0.015	8.653	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.021	0.013	10.058	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.009	-0.006	11.006	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.011	0.036	10.983	0.020	0.020	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.008	-0.011	11.131	-0.103	-0.103	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.772	-0.895	10.962	-0.200	-0.200	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.057	-0.019	7.316	0.064	0.064	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.899	0.958	5.965	0.292	0.292	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.015	-0.015	7.871	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.014	0.018	4.112	0.168	0.338	-0.001	-0.017	-0.152	0.000
36	A	36	ASP	-1	-0.780	-0.896	2.770	-5.852	-4.827	0.452	-0.547	-0.930	-0.007
37	A	37	LEU	0	-0.100	-0.040	4.883	-0.042	-0.011	-0.001	-0.001	-0.029	0.000
38	A	38	TRP	0	-0.024	-0.010	7.132	0.142	0.142	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.004	0.011	2.321	-0.314	0.030	2.063	-0.456	-1.951	-0.002
40	A	40	ASP	-1	-0.853	-0.923	3.570	-5.183	-4.574	0.009	-0.237	-0.381	-0.002
41	A	41	PRO	0	-0.031	-0.026	5.635	0.400	0.400	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.001	0.010	7.447	0.146	0.146	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.003	-0.018	2.785	-0.781	0.264	0.394	-0.268	-1.170	-0.002
44	A	44	GLU	-1	-0.978	-0.989	5.789	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.048	-0.028	9.031	0.140	0.140	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.037	-0.020	8.190	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.026	0.008	8.278	0.189	0.189	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.979	-0.967	9.292	0.473	0.473	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.033	-0.020	8.913	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.003	-0.002	6.836	0.046	0.046	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.078	0.040	2.163	-1.780	0.053	1.971	-0.946	-2.859	-0.004
52	A	52	TYR	0	-0.037	-0.035	2.599	-2.897	-0.610	1.373	-1.826	-1.833	-0.020
53	A	53	THR	0	-0.047	-0.035	2.478	0.739	1.677	2.621	-0.804	-2.754	-0.003
54	A	54	VAL	0	0.019	0.005	4.346	-0.600	-0.545	0.000	-0.023	-0.031	0.000
55	A	55	ASN	0	-0.009	-0.012	8.198	0.084	0.084	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.879	0.892	10.620	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.821	-0.895	13.418	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.949	-0.956	12.914	-0.291	-0.291	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.027	-0.017	11.552	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.895	-0.949	15.236	0.074	0.074	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.848	-0.914	17.687	0.088	0.088	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.032	-0.012	12.714	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.025	0.004	13.841	0.051	0.051	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.019	-0.015	15.768	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.914	-0.943	18.898	0.158	0.158	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.067	-0.042	15.170	0.044	0.044	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.861	-0.919	16.989	0.285	0.285	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.015	-0.011	13.162	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.048	-0.021	16.196	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.029	-0.018	15.403	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.054	0.009	10.543	0.078	0.078	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.029	-0.012	7.303	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.030	-0.045	9.100	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.048	-0.008	5.378	0.167	0.281	-0.001	-0.012	-0.102	0.000
75	A	75	LEU	0	-0.007	0.012	8.817	-0.259	-0.259	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.011	-0.002	9.590	0.267	0.267	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.020	-0.020	10.804	-0.111	-0.111	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.843	0.913	13.597	-0.274	-0.274	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.048	-0.032	16.182	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.015	0.013	16.842	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.896	-0.935	17.767	0.260	0.260	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.775	0.850	14.895	-0.310	-0.310	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.028	-0.008	14.785	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.001	0.010	14.339	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.008	-0.003	13.837	0.103	0.103	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.006	0.020	10.480	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.053	0.014	12.343	0.099	0.099	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.034	0.015	12.250	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.084	-0.033	13.227	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.009	-0.015	15.227	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.008	0.008	9.637	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.827	0.899	10.184	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.017	-0.023	12.150	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.051	0.025	10.400	0.102	0.102	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.886	-0.942	11.374	0.167	0.167	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.015	0.019	13.557	0.024	0.024	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.009	-0.001	7.828	0.070	0.070	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.895	-0.955	11.291	0.235	0.235	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.042	-0.013	12.913	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.012	-0.018	10.742	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.003	0.001	8.197	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.032	0.011	12.801	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.936	-0.963	16.044	0.202	0.202	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.026	-0.020	13.438	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.011	0.008	11.005	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.747	0.890	16.386	-0.308	-0.308	0.000	0.000	0.000	0.000

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