FMO DATABASE

FMODB ID: 3N25L

Calculation Name: 2WVR-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVR

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H211

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-359141.316662
FMO2-HF: Nuclear repulsion	327685.442787
FMO2-HF: Total energy	-31455.873875
FMO2-MP2: Total energy	-31548.054803

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(B:85:ACE )

Summations of interaction energy for fragment #1(B:85: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.
0.403	2.198	0.684	-0.967	-1.513	-0.003

Interaction energy analysis for fragmet #1(B:85:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	B	87	ASP	-1	-0.736	-0.872	3.808	-0.153	0.981	-0.007	-0.509	-0.619	-0.001
4	B	88	LEU	0	-0.026	-0.017	3.503	0.138	0.409	0.011	-0.074	-0.208	0.000
5	B	89	MET	0	-0.037	0.001	2.962	-0.073	0.317	0.680	-0.384	-0.686	-0.002
6	B	90	ILE	0	-0.009	0.009	6.012	0.013	0.013	0.000	0.000	0.000	0.000
7	B	91	LYS	1	0.969	0.992	9.105	0.138	0.138	0.000	0.000	0.000	0.000
8	B	92	GLU	-1	-0.947	-0.971	12.111	-0.048	-0.048	0.000	0.000	0.000	0.000
9	B	93	ASN	0	-0.102	-0.069	12.945	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	94	PRO	0	0.052	0.043	10.691	-0.034	-0.034	0.000	0.000	0.000	0.000
11	B	95	SER	0	-0.029	-0.019	10.814	0.037	0.037	0.000	0.000	0.000	0.000
12	B	96	SER	0	0.009	0.002	12.776	0.062	0.062	0.000	0.000	0.000	0.000
13	B	97	GLN	0	0.000	-0.044	12.919	0.064	0.064	0.000	0.000	0.000	0.000
14	B	98	TYR	0	0.079	0.066	9.152	0.058	0.058	0.000	0.000	0.000	0.000
15	B	99	TRP	0	0.043	0.010	12.017	0.076	0.076	0.000	0.000	0.000	0.000
16	B	100	LYS	1	0.937	0.983	15.519	0.184	0.184	0.000	0.000	0.000	0.000
17	B	101	GLU	-1	-0.936	-0.959	11.796	-0.106	-0.106	0.000	0.000	0.000	0.000
18	B	102	VAL	0	-0.011	-0.016	13.289	0.037	0.037	0.000	0.000	0.000	0.000
19	B	103	ALA	0	-0.023	-0.014	15.724	0.017	0.017	0.000	0.000	0.000	0.000
20	B	104	GLU	-1	-0.736	-0.831	18.038	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	105	LYS	1	0.934	0.956	15.251	-0.079	-0.079	0.000	0.000	0.000	0.000
22	B	106	ARG	1	0.932	0.966	18.382	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	107	ARG	1	0.862	0.910	21.027	0.020	0.020	0.000	0.000	0.000	0.000
24	B	108	LYS	1	0.898	0.950	19.292	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	109	ALA	0	0.053	0.027	21.804	0.002	0.002	0.000	0.000	0.000	0.000
26	B	110	LEU	0	-0.002	-0.007	23.743	0.001	0.001	0.000	0.000	0.000	0.000
27	B	111	TYR	0	-0.002	-0.001	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	112	GLU	-1	-0.979	-1.001	24.365	0.046	0.046	0.000	0.000	0.000	0.000
29	B	113	ALA	0	0.006	0.018	27.611	0.002	0.002	0.000	0.000	0.000	0.000
30	B	114	LEU	0	0.002	-0.010	29.242	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	115	LYS	1	0.939	0.981	30.366	-0.023	-0.023	0.000	0.000	0.000	0.000
32	B	116	GLU	-1	-0.917	-0.963	29.933	0.048	0.048	0.000	0.000	0.000	0.000
33	B	117	ASN	0	0.003	0.000	32.868	0.001	0.001	0.000	0.000	0.000	0.000
34	B	118	GLU	-1	-0.961	-0.968	35.457	0.012	0.012	0.000	0.000	0.000	0.000
35	B	119	LYS	1	0.944	0.969	34.297	-0.038	-0.038	0.000	0.000	0.000	0.000
36	B	120	LEU	0	0.008	-0.006	34.937	0.000	0.000	0.000	0.000	0.000	0.000
37	B	121	HIS	0	-0.017	-0.008	38.784	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	122	LYS	1	0.948	0.976	41.034	-0.016	-0.016	0.000	0.000	0.000	0.000
39	B	123	GLU	-1	-0.930	-0.951	39.103	0.034	0.034	0.000	0.000	0.000	0.000
40	B	124	ILE	0	-0.024	-0.030	40.666	0.000	0.000	0.000	0.000	0.000	0.000
41	B	125	GLU	-1	-0.924	-0.944	43.796	0.016	0.016	0.000	0.000	0.000	0.000
42	B	126	GLN	0	-0.029	-0.019	44.747	0.000	0.000	0.000	0.000	0.000	0.000
43	B	127	LYS	1	0.904	0.932	41.883	-0.032	-0.032	0.000	0.000	0.000	0.000
44	B	128	ASP	-1	-0.858	-0.924	47.583	0.021	0.021	0.000	0.000	0.000	0.000
45	B	129	ASN	0	-0.027	-0.020	49.839	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	130	GLU	-1	-0.981	-0.976	49.645	0.022	0.022	0.000	0.000	0.000	0.000
47	B	131	ILE	0	-0.005	-0.005	49.211	0.000	0.000	0.000	0.000	0.000	0.000
48	B	132	ALA	0	-0.049	-0.023	52.609	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	133	ARG	1	0.942	0.956	53.482	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	134	LEU	0	0.050	0.035	52.836	0.000	0.000	0.000	0.000	0.000	0.000
51	B	135	LYS	1	0.900	0.956	54.986	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	136	LYS	1	0.896	0.958	58.143	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	137	GLU	-1	-0.838	-0.931	59.279	0.017	0.017	0.000	0.000	0.000	0.000
54	B	138	ASN	0	-0.028	-0.015	58.678	0.000	0.000	0.000	0.000	0.000	0.000
55	B	139	LYS	1	0.915	0.959	61.905	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	140	GLU	-1	-0.865	-0.934	64.465	0.013	0.013	0.000	0.000	0.000	0.000
57	B	141	LEU	0	-0.025	-0.011	63.167	0.000	0.000	0.000	0.000	0.000	0.000
58	B	142	ALA	0	-0.023	-0.009	65.804	0.000	0.000	0.000	0.000	0.000	0.000
59	B	143	GLU	-1	-0.914	-0.949	67.519	0.012	0.012	0.000	0.000	0.000	0.000
60	B	144	VAL	0	-0.082	-0.048	69.503	0.000	0.000	0.000	0.000	0.000	0.000
61	B	145	ALA	0	-0.071	-0.044	68.466	0.000	0.000	0.000	0.000	0.000	0.000
62	B	146	GLU	-1	-0.941	-0.974	70.616	0.012	0.012	0.000	0.000	0.000	0.000
63	B	147	HIS	0	-0.025	-0.008	73.118	0.000	0.000	0.000	0.000	0.000	0.000
64	B	148	VAL	0	0.017	-0.002	72.700	0.000	0.000	0.000	0.000	0.000	0.000
65	B	149	GLN	0	-0.011	0.016	75.535	0.000	0.000	0.000	0.000	0.000	0.000
66	B	150	TYR	0	0.035	0.004	77.704	0.000	0.000	0.000	0.000	0.000	0.000
67	B	151	MET	0	-0.046	-0.024	77.037	0.000	0.000	0.000	0.000	0.000	0.000
68	B	152	ALA	0	-0.011	-0.012	78.342	0.000	0.000	0.000	0.000	0.000	0.000
69	B	153	GLU	-1	-0.845	-0.908	80.292	0.011	0.011	0.000	0.000	0.000	0.000
70	B	154	LEU	0	-0.068	-0.026	83.216	0.000	0.000	0.000	0.000	0.000	0.000
71	B	155	ILE	0	0.001	-0.016	80.939	0.000	0.000	0.000	0.000	0.000	0.000
72	B	156	GLU	-1	-0.944	-0.968	84.450	0.011	0.011	0.000	0.000	0.000	0.000
73	B	157	ARG	1	0.900	0.948	86.122	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	158	LEU	0	-0.090	-0.044	86.638	0.000	0.000	0.000	0.000	0.000	0.000
75	B	159	ASN	0	-0.043	0.003	87.916	0.000	0.000	0.000	0.000	0.000	0.000
76	B	160	NME	0	-0.006	0.003	89.240	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:85:ACE )