FMO DATABASE

FMODB ID: 43ZZN

Calculation Name: 2WVR-B-Xray372

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: 2023-06-20

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	OptH
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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355992.054815
FMO2-HF: Nuclear repulsion	324707.131156
FMO2-HF: Total energy	-31284.923659
FMO2-MP2: Total energy	-31376.560354

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:86:PHE)

Summations of interaction energy for fragment #1(B:86: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.
-5.871	-2.862	4.616	-2.733	-4.891	0.007

Interaction energy analysis for fragmet #1(B:86:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.019

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	88	LEU	0	-0.019	-0.017	2.972	-4.771	-0.235	0.042	-2.116	-2.462	0.002
4	B	89	MET	0	-0.027	0.003	2.493	-0.484	-2.232	4.575	-0.570	-2.257	0.005
5	B	90	ILE	0	-0.016	0.006	4.812	-0.788	-0.567	-0.001	-0.047	-0.172	0.000
6	B	91	LYS	1	0.969	0.992	8.024	-0.412	-0.412	0.000	0.000	0.000	0.000
7	B	92	GLU	-1	-0.948	-0.972	11.636	0.174	0.174	0.000	0.000	0.000	0.000
8	B	93	ASN	0	-0.102	-0.069	11.208	0.017	0.017	0.000	0.000	0.000	0.000
9	B	94	PRO	0	0.054	0.044	7.834	0.016	0.016	0.000	0.000	0.000	0.000
10	B	95	SER	0	-0.031	-0.019	5.109	-0.157	-0.157	0.000	0.000	0.000	0.000
11	B	96	SER	0	0.008	0.002	7.136	0.034	0.034	0.000	0.000	0.000	0.000
12	B	97	GLN	0	-0.002	-0.045	6.052	0.089	0.089	0.000	0.000	0.000	0.000
13	B	98	TYR	0	0.080	0.066	6.475	0.071	0.071	0.000	0.000	0.000	0.000
14	B	99	TRP	0	0.043	0.011	7.732	0.063	0.063	0.000	0.000	0.000	0.000
15	B	100	LYS	1	0.936	0.982	10.622	0.268	0.268	0.000	0.000	0.000	0.000
16	B	101	GLU	-1	-0.938	-0.959	9.088	-0.192	-0.192	0.000	0.000	0.000	0.000
17	B	102	VAL	0	-0.008	-0.015	11.228	0.041	0.041	0.000	0.000	0.000	0.000
18	B	103	ALA	0	-0.025	-0.015	13.359	0.023	0.023	0.000	0.000	0.000	0.000
19	B	104	GLU	-1	-0.738	-0.832	14.920	-0.056	-0.056	0.000	0.000	0.000	0.000
20	B	105	LYS	1	0.935	0.956	14.252	0.030	0.030	0.000	0.000	0.000	0.000
21	B	106	ARG	1	0.932	0.967	16.706	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	107	ARG	1	0.862	0.910	19.290	0.059	0.059	0.000	0.000	0.000	0.000
23	B	108	LYS	1	0.896	0.949	17.413	0.065	0.065	0.000	0.000	0.000	0.000
24	B	109	ALA	0	0.054	0.027	21.051	0.004	0.004	0.000	0.000	0.000	0.000
25	B	110	LEU	0	-0.003	-0.007	22.820	0.004	0.004	0.000	0.000	0.000	0.000
26	B	111	TYR	0	-0.002	-0.001	25.003	0.002	0.002	0.000	0.000	0.000	0.000
27	B	112	GLU	-1	-0.979	-1.002	23.785	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	113	ALA	0	0.006	0.018	26.956	0.003	0.003	0.000	0.000	0.000	0.000
29	B	114	LEU	0	0.002	-0.010	28.601	0.001	0.001	0.000	0.000	0.000	0.000
30	B	115	LYS	1	0.942	0.981	29.614	0.010	0.010	0.000	0.000	0.000	0.000
31	B	116	GLU	-1	-0.920	-0.963	30.134	0.018	0.018	0.000	0.000	0.000	0.000
32	B	117	ASN	0	0.001	-0.001	32.278	0.002	0.002	0.000	0.000	0.000	0.000
33	B	118	GLU	-1	-0.958	-0.967	34.967	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	119	LYS	1	0.941	0.968	34.598	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	120	LEU	0	0.011	-0.005	35.073	0.000	0.000	0.000	0.000	0.000	0.000
36	B	121	HIS	0	-0.017	-0.009	38.223	0.000	0.000	0.000	0.000	0.000	0.000
37	B	122	LYS	1	0.950	0.977	40.089	0.000	0.000	0.000	0.000	0.000	0.000
38	B	123	GLU	-1	-0.931	-0.951	39.406	0.013	0.013	0.000	0.000	0.000	0.000
39	B	124	ILE	0	-0.024	-0.030	40.683	0.001	0.001	0.000	0.000	0.000	0.000
40	B	125	GLU	-1	-0.925	-0.945	43.900	0.005	0.005	0.000	0.000	0.000	0.000
41	B	126	GLN	0	-0.029	-0.019	44.985	0.000	0.000	0.000	0.000	0.000	0.000
42	B	127	LYS	1	0.906	0.933	42.330	-0.015	-0.015	0.000	0.000	0.000	0.000
43	B	128	ASP	-1	-0.859	-0.924	47.856	0.013	0.013	0.000	0.000	0.000	0.000
44	B	129	ASN	0	-0.026	-0.020	49.992	0.000	0.000	0.000	0.000	0.000	0.000
45	B	130	GLU	-1	-0.982	-0.976	50.126	0.010	0.010	0.000	0.000	0.000	0.000
46	B	131	ILE	0	-0.005	-0.005	49.505	0.000	0.000	0.000	0.000	0.000	0.000
47	B	132	ALA	0	-0.049	-0.023	52.938	0.000	0.000	0.000	0.000	0.000	0.000
48	B	133	ARG	1	0.942	0.956	53.840	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	134	LEU	0	0.052	0.036	53.398	0.000	0.000	0.000	0.000	0.000	0.000
50	B	135	LYS	1	0.900	0.955	55.221	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	136	LYS	1	0.896	0.959	58.509	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	137	GLU	-1	-0.838	-0.930	59.819	0.008	0.008	0.000	0.000	0.000	0.000
53	B	138	ASN	0	-0.029	-0.017	59.208	0.000	0.000	0.000	0.000	0.000	0.000
54	B	139	LYS	1	0.914	0.959	62.396	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	140	GLU	-1	-0.864	-0.934	64.889	0.007	0.007	0.000	0.000	0.000	0.000
56	B	141	LEU	0	-0.025	-0.010	63.828	0.000	0.000	0.000	0.000	0.000	0.000
57	B	142	ALA	0	-0.022	-0.009	66.328	0.000	0.000	0.000	0.000	0.000	0.000
58	B	143	GLU	-1	-0.915	-0.950	68.057	0.007	0.007	0.000	0.000	0.000	0.000
59	B	144	VAL	0	-0.082	-0.047	70.052	0.000	0.000	0.000	0.000	0.000	0.000
60	B	145	ALA	0	-0.072	-0.044	69.114	0.000	0.000	0.000	0.000	0.000	0.000
61	B	146	GLU	-1	-0.941	-0.974	71.257	0.008	0.008	0.000	0.000	0.000	0.000
62	B	147	HIS	0	-0.023	-0.007	73.693	0.000	0.000	0.000	0.000	0.000	0.000
63	B	148	VAL	0	0.017	-0.002	73.420	0.000	0.000	0.000	0.000	0.000	0.000
64	B	149	GLN	0	-0.010	0.016	76.274	0.000	0.000	0.000	0.000	0.000	0.000
65	B	150	TYR	0	0.034	0.004	78.427	0.000	0.000	0.000	0.000	0.000	0.000
66	B	151	MET	0	-0.046	-0.024	77.780	0.000	0.000	0.000	0.000	0.000	0.000
67	B	152	ALA	0	-0.011	-0.012	79.192	0.000	0.000	0.000	0.000	0.000	0.000
68	B	153	GLU	-1	-0.844	-0.908	81.128	0.008	0.008	0.000	0.000	0.000	0.000
69	B	154	LEU	0	-0.068	-0.026	83.975	0.000	0.000	0.000	0.000	0.000	0.000
70	B	155	ILE	0	-0.002	-0.018	81.834	0.000	0.000	0.000	0.000	0.000	0.000
71	B	156	GLU	-1	-0.942	-0.966	85.322	0.008	0.008	0.000	0.000	0.000	0.000
72	B	157	ARG	1	0.889	0.948	87.021	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	158	LEU	0	-0.092	-0.043	87.471	0.000	0.000	0.000	0.000	0.000	0.000
74	B	159	ASN	0	-0.032	0.008	88.877	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:86:PHE)