FMO DATABASE

FMODB ID: 7JRRK

Calculation Name: 2V94-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	98
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-769327.364455
FMO2-HF: Nuclear repulsion	728946.399116
FMO2-HF: Total energy	-40380.965339
FMO2-MP2: Total energy	-40498.617481

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:-4:ACE )

Summations of interaction energy for fragment #1(A:-4:ACE )

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.
0.353	1.068	-0.006	-0.347	-0.362	0

Interaction energy analysis for fragmet #1(A:-4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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].
3	A	-2	MET	0	0.011	0.009	3.843	1.141	1.856	-0.006	-0.347	-0.362
4	A	-1	LEU	0	0.012	0.010	7.281	-0.008	-0.008	0.000	0.000	0.000
5	A	0	GLU	-1	-0.891	-0.933	8.925	-0.970	-0.970	0.000	0.000	0.000
6	A	1	MET	0	-0.077	-0.038	11.557	0.101	0.101	0.000	0.000	0.000
7	A	2	GLU	-1	-0.947	-0.981	14.820	-0.169	-0.169	0.000	0.000	0.000
8	A	3	ILE	0	-0.017	-0.011	16.484	0.029	0.029	0.000	0.000	0.000
9	A	4	LYS	1	0.972	0.988	20.161	0.061	0.061	0.000	0.000	0.000
10	A	5	ILE	0	0.008	0.003	22.317	0.007	0.007	0.000	0.000	0.000
11	A	6	THR	0	-0.056	-0.039	25.767	0.004	0.004	0.000	0.000	0.000
12	A	7	GLU	-1	-0.930	-0.971	28.333	-0.039	-0.039	0.000	0.000	0.000
13	A	8	VAL	0	0.032	0.023	30.459	-0.005	-0.005	0.000	0.000	0.000
14	A	9	LYS	1	0.934	0.976	33.040	0.044	0.044	0.000	0.000	0.000
15	A	10	GLU	-1	-0.768	-0.845	35.756	-0.061	-0.061	0.000	0.000	0.000
16	A	11	ASN	0	-0.009	0.008	38.727	0.005	0.005	0.000	0.000	0.000
17	A	12	LYS	1	0.962	0.956	41.135	0.041	0.041	0.000	0.000	0.000
18	A	13	LEU	0	0.013	0.018	44.166	0.000	0.000	0.000	0.000	0.000
19	A	14	ILE	0	-0.014	-0.008	42.230	0.000	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.001	0.021	42.357	-0.001	-0.001	0.000	0.000	0.000
21	A	16	ARG	1	0.819	0.885	37.812	0.047	0.047	0.000	0.000	0.000
22	A	17	LYS	1	0.856	0.939	32.632	0.072	0.072	0.000	0.000	0.000
23	A	18	GLU	-1	-0.830	-0.899	35.165	-0.050	-0.050	0.000	0.000	0.000
24	A	19	ILE	0	0.034	0.009	28.704	0.002	0.002	0.000	0.000	0.000
25	A	20	TYR	0	0.013	0.011	30.317	-0.003	-0.003	0.000	0.000	0.000
26	A	21	PHE	0	0.020	0.003	24.130	-0.003	-0.003	0.000	0.000	0.000
27	A	22	GLU	-1	-0.948	-0.982	23.060	-0.058	-0.058	0.000	0.000	0.000
28	A	23	ILE	0	0.006	0.007	19.553	-0.011	-0.011	0.000	0.000	0.000
29	A	24	TYR	0	-0.013	-0.012	14.591	0.025	0.025	0.000	0.000	0.000
30	A	25	HIS	0	0.009	0.010	16.002	-0.022	-0.022	0.000	0.000	0.000
31	A	26	PRO	0	0.018	0.007	12.551	0.023	0.023	0.000	0.000	0.000
32	A	27	GLY	0	0.022	-0.002	13.875	-0.032	-0.032	0.000	0.000	0.000
33	A	28	GLU	-1	-0.855	-0.916	13.380	-0.279	-0.279	0.000	0.000	0.000
34	A	29	PRO	0	-0.037	-0.007	16.866	0.027	0.027	0.000	0.000	0.000
35	A	30	THR	0	-0.033	-0.020	19.664	-0.019	-0.019	0.000	0.000	0.000
36	A	31	PRO	0	0.040	0.027	19.163	-0.004	-0.004	0.000	0.000	0.000
37	A	32	SER	0	0.018	0.002	21.098	0.019	0.019	0.000	0.000	0.000
38	A	33	ARG	1	0.881	0.919	23.527	0.081	0.081	0.000	0.000	0.000
39	A	34	LYS	1	0.979	0.997	22.366	0.190	0.190	0.000	0.000	0.000
40	A	35	ASP	-1	-0.881	-0.938	19.545	-0.243	-0.243	0.000	0.000	0.000
41	A	36	VAL	0	-0.016	-0.019	21.038	-0.010	-0.010	0.000	0.000	0.000
42	A	37	LYS	1	0.859	0.946	22.617	0.113	0.113	0.000	0.000	0.000
43	A	38	GLY	0	0.016	0.007	22.097	0.004	0.004	0.000	0.000	0.000
44	A	39	LYS	1	0.985	0.985	15.017	0.375	0.375	0.000	0.000	0.000
45	A	40	LEU	0	-0.005	0.007	20.646	0.007	0.007	0.000	0.000	0.000
46	A	41	VAL	0	-0.010	-0.007	23.853	0.008	0.008	0.000	0.000	0.000
47	A	42	ALA	0	0.003	0.013	20.712	0.006	0.006	0.000	0.000	0.000
48	A	43	MET	0	-0.067	-0.032	18.655	0.006	0.006	0.000	0.000	0.000
49	A	44	LEU	0	-0.073	-0.053	22.427	0.014	0.014	0.000	0.000	0.000
50	A	45	ASP	-1	-0.935	-0.932	25.462	-0.106	-0.106	0.000	0.000	0.000
51	A	46	LEU	0	-0.070	-0.030	27.063	0.012	0.012	0.000	0.000	0.000
52	A	47	ASN	0	0.095	0.040	28.766	-0.012	-0.012	0.000	0.000	0.000
53	A	48	PRO	0	0.032	0.002	27.932	0.004	0.004	0.000	0.000	0.000
54	A	49	GLU	-1	-0.952	-0.984	29.953	-0.084	-0.084	0.000	0.000	0.000
55	A	50	THR	0	-0.003	-0.007	33.381	0.004	0.004	0.000	0.000	0.000
56	A	51	THR	0	-0.028	-0.016	28.683	0.002	0.002	0.000	0.000	0.000
57	A	52	VAL	0	-0.003	-0.005	31.853	-0.004	-0.004	0.000	0.000	0.000
58	A	53	ILE	0	-0.014	0.001	26.684	0.003	0.003	0.000	0.000	0.000
59	A	54	GLN	0	0.021	0.023	31.079	0.003	0.003	0.000	0.000	0.000
60	A	55	TYR	0	-0.067	-0.078	31.160	0.004	0.004	0.000	0.000	0.000
61	A	56	ILE	0	0.063	0.034	25.240	-0.002	-0.002	0.000	0.000	0.000
62	A	57	ARG	1	0.873	0.955	28.645	0.058	0.058	0.000	0.000	0.000
63	A	58	SER	0	0.088	0.033	25.036	-0.006	-0.006	0.000	0.000	0.000
64	A	59	TYR	0	-0.026	-0.029	25.943	0.006	0.006	0.000	0.000	0.000
65	A	60	PHE	0	0.047	0.021	25.612	-0.003	-0.003	0.000	0.000	0.000
66	A	61	GLY	0	-0.005	0.010	25.635	0.002	0.002	0.000	0.000	0.000
67	A	62	SER	0	-0.061	-0.036	22.783	0.004	0.004	0.000	0.000	0.000
68	A	63	TYR	0	0.072	0.048	18.124	-0.003	-0.003	0.000	0.000	0.000
69	A	64	LYS	1	0.945	0.990	19.554	0.038	0.038	0.000	0.000	0.000
70	A	65	SER	0	0.000	-0.019	21.984	0.012	0.012	0.000	0.000	0.000
71	A	66	LYS	1	0.888	0.947	24.390	0.050	0.050	0.000	0.000	0.000
72	A	67	GLY	0	0.001	0.003	27.067	0.003	0.003	0.000	0.000	0.000
73	A	68	TYR	0	-0.007	-0.001	28.320	0.004	0.004	0.000	0.000	0.000
74	A	69	ALA	0	0.013	0.010	29.492	-0.003	-0.003	0.000	0.000	0.000
75	A	70	LYS	1	0.791	0.879	31.565	0.063	0.063	0.000	0.000	0.000
76	A	71	TYR	0	-0.017	-0.010	32.318	-0.005	-0.005	0.000	0.000	0.000
77	A	72	TYR	0	0.017	-0.019	34.298	0.006	0.006	0.000	0.000	0.000
78	A	73	TYR	0	-0.070	-0.090	36.024	-0.004	-0.004	0.000	0.000	0.000
79	A	74	ASP	-1	-0.866	-0.929	38.734	-0.052	-0.052	0.000	0.000	0.000
80	A	75	LYS	1	1.020	0.992	39.213	0.060	0.060	0.000	0.000	0.000
81	A	76	ASP	-1	-0.862	-0.933	40.572	-0.051	-0.051	0.000	0.000	0.000
82	A	77	ARG	1	0.882	0.944	42.853	0.045	0.045	0.000	0.000	0.000
83	A	78	MET	0	-0.039	-0.015	37.168	0.000	0.000	0.000	0.000	0.000
84	A	79	LEU	0	-0.047	-0.026	40.624	0.000	0.000	0.000	0.000	0.000
85	A	80	TYR	0	-0.024	0.001	43.200	0.002	0.002	0.000	0.000	0.000
86	A	81	ILE	0	-0.079	-0.018	42.327	0.002	0.002	0.000	0.000	0.000
87	A	82	GLU	-1	-0.798	-0.863	38.558	-0.057	-0.057	0.000	0.000	0.000
88	A	83	PRO	0	0.028	0.018	40.992	0.000	0.000	0.000	0.000	0.000
89	A	84	GLU	-1	-0.802	-0.918	40.485	-0.051	-0.051	0.000	0.000	0.000
90	A	85	TYR	0	-0.030	-0.016	38.852	-0.004	-0.004	0.000	0.000	0.000
91	A	86	ILE	0	-0.068	-0.036	35.792	-0.004	-0.004	0.000	0.000	0.000
92	A	87	LEU	0	0.046	0.021	35.474	-0.005	-0.005	0.000	0.000	0.000
93	A	88	ILE	0	0.014	0.018	35.484	-0.005	-0.005	0.000	0.000	0.000
94	A	89	ARG	1	0.897	0.951	32.752	0.063	0.063	0.000	0.000	0.000
95	A	90	ASP	-1	-0.823	-0.908	31.136	-0.094	-0.094	0.000	0.000	0.000
96	A	91	GLY	0	-0.068	-0.048	31.112	-0.008	-0.008	0.000	0.000	0.000
97	A	92	ILE	0	-0.059	-0.017	32.145	-0.002	-0.002	0.000	0.000	0.000
98	A	93	NME	0	0.016	0.009	34.883	0.003	0.003	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ACE )