FMO DATABASE

FMODB ID: LZ1V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-861568.008935
FMO2-HF: Nuclear repulsion	818427.93087
FMO2-HF: Total energy	-43140.078065
FMO2-MP2: Total energy	-43264.269076

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.
-14.65	-5.414	11.302	-6.245	-14.294	-0.027

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 : -0.005 / q_NPA : -0.004

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	0.006	0.020	3.784	-1.161	0.625	-0.021	-0.835	-0.930	0.005
4	A	4	ILE	0	0.044	0.019	6.160	0.230	0.230	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.983	0.989	8.699	0.032	0.032	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.046	-0.040	11.971	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.085	0.018	13.765	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.861	-0.920	15.930	0.202	0.202	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.046	-0.014	11.782	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.066	0.020	10.663	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.880	0.919	12.652	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.028	-0.010	14.146	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.057	-0.019	9.076	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.024	0.017	11.580	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.076	-0.022	13.373	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.007	0.021	12.824	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.845	-0.919	15.065	0.326	0.326	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.043	-0.007	12.821	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.003	-0.012	12.415	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.001	8.041	0.058	0.058	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.001	0.008	5.895	-0.166	-0.102	-0.001	-0.008	-0.055	0.000
22	A	22	VAL	0	-0.014	-0.012	5.713	0.569	0.569	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.798	0.889	2.314	0.492	1.472	0.974	-0.394	-1.561	0.002
24	A	24	PHE	0	-0.002	-0.006	5.702	-0.514	-0.490	-0.001	-0.007	-0.016	0.000
25	A	25	GLU	-1	-0.802	-0.923	5.209	-1.299	-1.299	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.060	0.017	8.695	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.040	0.020	10.631	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.021	0.004	11.579	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.033	0.022	11.134	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.001	-0.007	11.150	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.769	-0.882	11.185	-0.260	-0.260	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.048	-0.022	7.491	0.043	0.043	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.930	0.951	6.590	0.320	0.320	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.007	0.000	8.262	-0.188	-0.188	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.014	0.018	4.214	0.049	0.180	-0.001	-0.011	-0.119	0.000
36	A	36	ASP	-1	-0.802	-0.900	3.169	-5.335	-4.511	0.123	-0.355	-0.592	-0.003
37	A	37	LEU	0	-0.096	-0.039	5.218	-0.089	-0.064	-0.001	0.001	-0.024	0.000
38	A	38	TRP	0	-0.010	-0.014	7.442	0.137	0.137	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.012	0.009	2.480	-0.194	0.215	1.273	-0.297	-1.385	-0.002
40	A	40	ASP	-1	-0.867	-0.931	4.056	-4.359	-4.122	0.000	-0.050	-0.188	0.000
41	A	41	PRO	0	-0.011	-0.016	5.744	0.423	0.423	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.020	0.007	7.293	0.220	0.220	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.005	-0.017	3.107	-0.561	0.355	0.181	-0.207	-0.889	-0.001
44	A	44	GLU	-1	-0.964	-0.972	6.193	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.032	-0.021	9.135	0.143	0.143	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.087	-0.054	8.441	0.067	0.067	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.060	0.018	8.318	0.222	0.222	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.966	-0.952	9.354	0.502	0.502	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.072	-0.040	8.638	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.004	0.004	6.498	0.048	0.048	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.045	0.023	2.180	-1.382	-0.609	3.820	-1.148	-3.445	-0.003
52	A	52	TYR	0	-0.026	-0.035	2.552	-3.477	-0.918	1.561	-2.058	-2.063	-0.023
53	A	53	THR	0	-0.029	-0.022	2.323	1.180	1.507	3.396	-0.832	-2.891	-0.002
54	A	54	VAL	0	0.015	0.006	4.263	-0.755	-0.704	0.000	-0.029	-0.022	0.000
55	A	55	ASN	0	-0.020	-0.015	8.041	0.046	0.046	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.857	0.878	10.509	0.043	0.043	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.853	-0.919	13.239	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.942	-0.941	12.439	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.035	-0.021	11.585	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.884	-0.947	15.065	0.098	0.098	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.844	-0.909	17.659	0.126	0.126	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.014	-0.008	12.739	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.022	0.009	13.819	0.050	0.050	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.029	-0.024	15.790	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.923	-0.948	18.987	0.184	0.184	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.098	-0.055	15.301	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.867	-0.928	17.005	0.295	0.295	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.008	0.001	13.100	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.027	-0.016	15.873	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.049	-0.024	15.050	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.074	-0.001	10.465	0.078	0.078	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.042	-0.009	7.109	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.026	-0.029	9.004	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.034	-0.003	5.191	0.128	0.258	-0.001	-0.015	-0.114	0.000
75	A	75	LEU	0	-0.013	0.011	8.784	-0.301	-0.301	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.011	0.009	9.512	0.315	0.315	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.010	-0.003	10.958	-0.138	-0.138	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.897	0.929	13.470	-0.323	-0.323	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.063	-0.049	16.139	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.007	0.012	16.879	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.905	-0.926	18.082	0.295	0.295	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.764	0.851	15.084	-0.327	-0.327	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.025	-0.022	14.923	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.005	0.012	14.007	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.003	-0.008	13.533	0.125	0.125	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.013	0.014	10.128	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.051	0.003	12.209	0.073	0.073	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.056	0.024	11.994	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.079	-0.042	12.989	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.058	-0.029	14.985	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.020	0.015	9.649	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.824	0.900	10.284	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.003	-0.002	12.182	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.064	0.018	10.383	0.087	0.087	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.910	-0.951	11.378	0.069	0.069	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.016	0.015	13.248	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.005	-0.006	7.607	0.077	0.077	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.909	-0.953	10.996	0.100	0.100	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.055	-0.028	12.924	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.004	-0.003	10.718	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.006	0.000	8.514	0.049	0.049	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.065	0.030	13.014	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-1.008	-1.012	16.329	0.205	0.205	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.034	-0.014	13.433	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.029	-0.005	11.210	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.846	0.948	16.667	-0.279	-0.279	0.000	0.000	0.000	0.000

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