FMO DATABASE

FMODB ID: VR9R1

Calculation Name: 2V94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V94

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UY20

Base Structure: X-ray

Registration Date: 2023-06-19

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-765249.080811
FMO2-HF: Nuclear repulsion	725038.335601
FMO2-HF: Total energy	-40210.74521
FMO2-MP2: Total energy	-40327.885804

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:-3:PHE)

Summations of interaction energy for fragment #1(A:-3:PHE)

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.
-6.808	-3.028	2.633	-2.39	-4.02	-0.01

Interaction energy analysis for fragmet #1(A:-3:PHE)

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 : 0.000

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

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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	-1	LEU	0	0.003	0.003	2.357	-5.455	-2.575	2.590	-2.241	-3.228	-0.009
4	A	0	GLU	-1	-0.801	-0.882	3.079	-2.462	-1.603	0.044	-0.149	-0.753	-0.001
5	A	1	MET	0	-0.082	-0.031	5.078	0.440	0.481	-0.001	0.000	-0.039	0.000
6	A	2	GLU	-1	-0.925	-0.973	7.621	-0.559	-0.559	0.000	0.000	0.000	0.000
7	A	3	ILE	0	-0.011	-0.015	9.222	0.061	0.061	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.905	0.943	12.939	0.305	0.305	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.018	0.007	15.216	0.001	0.001	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.031	-0.026	18.706	0.009	0.009	0.000	0.000	0.000	0.000
11	A	7	GLU	-1	-0.853	-0.924	21.275	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	8	VAL	0	0.026	0.019	23.513	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.834	0.919	26.025	0.102	0.102	0.000	0.000	0.000	0.000
14	A	10	GLU	-1	-0.775	-0.855	29.204	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	11	ASN	0	-0.008	-0.013	31.846	0.010	0.010	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.958	0.956	34.524	0.050	0.050	0.000	0.000	0.000	0.000
17	A	13	LEU	0	0.020	0.023	37.341	0.002	0.002	0.000	0.000	0.000	0.000
18	A	14	ILE	0	-0.013	-0.005	35.566	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	GLY	0	0.012	0.029	35.624	0.001	0.001	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.824	0.878	31.019	0.092	0.092	0.000	0.000	0.000	0.000
21	A	17	LYS	1	0.852	0.936	26.185	0.071	0.071	0.000	0.000	0.000	0.000
22	A	18	GLU	-1	-0.811	-0.868	27.982	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	19	ILE	0	0.047	0.019	21.724	0.005	0.005	0.000	0.000	0.000	0.000
24	A	20	TYR	0	0.017	0.013	23.036	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	21	PHE	0	0.030	0.010	16.830	0.004	0.004	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.858	-0.921	15.978	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	23	ILE	0	0.016	0.016	12.535	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	24	TYR	0	-0.024	-0.021	8.868	0.069	0.069	0.000	0.000	0.000	0.000
29	A	25	HIS	0	0.008	0.008	9.392	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	26	PRO	0	0.032	0.010	6.522	0.111	0.111	0.000	0.000	0.000	0.000
31	A	27	GLY	0	0.020	0.000	8.736	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.869	-0.924	9.345	-1.320	-1.320	0.000	0.000	0.000	0.000
33	A	29	PRO	0	-0.030	0.001	12.112	0.113	0.113	0.000	0.000	0.000	0.000
34	A	30	THR	0	-0.029	-0.028	14.060	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.019	0.013	12.831	0.010	0.010	0.000	0.000	0.000	0.000
36	A	32	SER	0	-0.019	-0.037	15.087	0.089	0.089	0.000	0.000	0.000	0.000
37	A	33	ARG	1	0.823	0.860	17.153	0.209	0.209	0.000	0.000	0.000	0.000
38	A	34	LYS	1	0.923	0.961	15.746	0.385	0.385	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.830	-0.878	13.106	-0.500	-0.500	0.000	0.000	0.000	0.000
40	A	36	VAL	0	0.015	0.002	14.482	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.830	0.918	16.012	0.189	0.189	0.000	0.000	0.000	0.000
42	A	38	GLY	0	0.012	0.010	15.781	0.030	0.030	0.000	0.000	0.000	0.000
43	A	39	LYS	1	0.880	0.921	7.778	1.088	1.088	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.010	0.006	14.181	0.042	0.042	0.000	0.000	0.000	0.000
45	A	41	VAL	0	-0.005	-0.007	17.147	0.029	0.029	0.000	0.000	0.000	0.000
46	A	42	ALA	0	0.000	0.012	14.696	0.031	0.031	0.000	0.000	0.000	0.000
47	A	43	MET	0	-0.066	-0.030	12.073	0.051	0.051	0.000	0.000	0.000	0.000
48	A	44	LEU	0	-0.078	-0.054	16.203	0.021	0.021	0.000	0.000	0.000	0.000
49	A	45	ASP	-1	-0.931	-0.933	19.547	0.005	0.005	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.056	-0.021	21.321	0.004	0.004	0.000	0.000	0.000	0.000
51	A	47	ASN	0	0.029	-0.005	22.746	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	48	PRO	0	0.033	0.000	21.735	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	49	GLU	-1	-0.902	-0.946	23.728	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	50	THR	0	-0.019	-0.024	27.037	0.000	0.000	0.000	0.000	0.000	0.000
55	A	51	THR	0	-0.026	-0.015	22.184	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	52	VAL	0	-0.008	-0.009	25.304	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	53	ILE	0	-0.001	0.011	19.868	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	54	GLN	0	0.058	0.042	24.236	0.008	0.008	0.000	0.000	0.000	0.000
59	A	55	TYR	0	-0.020	-0.043	24.100	0.001	0.001	0.000	0.000	0.000	0.000
60	A	56	ILE	0	0.065	0.031	18.593	0.001	0.001	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.840	0.948	21.742	0.205	0.205	0.000	0.000	0.000	0.000
62	A	58	SER	0	0.071	0.016	18.606	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	59	TYR	0	-0.024	-0.024	19.773	0.036	0.036	0.000	0.000	0.000	0.000
64	A	60	PHE	0	0.046	0.018	19.855	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	61	GLY	0	-0.004	0.010	20.643	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	62	SER	0	-0.052	-0.028	17.357	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	63	TYR	0	0.069	0.045	12.236	0.011	0.011	0.000	0.000	0.000	0.000
68	A	64	LYS	1	0.902	0.972	12.281	0.457	0.457	0.000	0.000	0.000	0.000
69	A	65	SER	0	0.026	0.008	15.377	0.058	0.058	0.000	0.000	0.000	0.000
70	A	66	LYS	1	0.843	0.918	17.317	0.284	0.284	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.006	0.005	19.952	0.006	0.006	0.000	0.000	0.000	0.000
72	A	68	TYR	0	-0.056	-0.037	21.133	0.014	0.014	0.000	0.000	0.000	0.000
73	A	69	ALA	0	0.011	0.006	22.495	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	70	LYS	1	0.800	0.882	24.489	0.135	0.135	0.000	0.000	0.000	0.000
75	A	71	TYR	0	-0.010	-0.009	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	72	TYR	0	0.015	-0.026	27.569	0.010	0.010	0.000	0.000	0.000	0.000
77	A	73	TYR	0	-0.050	-0.056	30.191	0.001	0.001	0.000	0.000	0.000	0.000
78	A	74	ASP	-1	-0.821	-0.911	32.420	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	75	LYS	1	0.951	0.978	32.801	0.049	0.049	0.000	0.000	0.000	0.000
80	A	76	ASP	-1	-0.826	-0.930	34.243	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	77	ARG	1	0.861	0.933	36.422	0.051	0.051	0.000	0.000	0.000	0.000
82	A	78	MET	0	-0.049	-0.014	30.783	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	79	LEU	0	-0.040	-0.024	34.493	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	80	TYR	0	-0.028	-0.001	36.674	0.000	0.000	0.000	0.000	0.000	0.000
85	A	81	ILE	0	-0.079	-0.020	35.548	0.000	0.000	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.809	-0.863	31.854	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	83	PRO	0	0.036	0.020	34.275	0.002	0.002	0.000	0.000	0.000	0.000
88	A	84	GLU	-1	-0.806	-0.917	33.940	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	85	TYR	0	-0.022	-0.016	32.427	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	86	ILE	0	-0.084	-0.039	29.151	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.055	0.023	28.964	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	88	ILE	0	0.014	0.014	29.127	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	89	ARG	1	0.898	0.954	26.365	0.163	0.163	0.000	0.000	0.000	0.000
94	A	90	ASP	-1	-0.779	-0.872	24.702	-0.215	-0.215	0.000	0.000	0.000	0.000
95	A	91	GLY	0	-0.056	-0.033	24.762	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	92	ILE	0	-0.042	-0.006	26.012	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:PHE)