FMO DATABASE

FMODB ID: Q896Y

Calculation Name: 1WZ3-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WZ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LVK3

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	86
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-464623.935759
FMO2-HF: Nuclear repulsion	431856.423751
FMO2-HF: Total energy	-32767.512008
FMO2-MP2: Total energy	-32863.765878

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
2.214	2.963	-0.005	-0.356	-0.387	0

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.012

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].
3	A	11	LYS	1	0.881	0.953	3.844	1.412	2.161	-0.005	-0.356	-0.387
4	A	12	ILE	0	0.054	0.023	6.837	-0.034	-0.034	0.000	0.000	0.000
5	A	13	VAL	0	-0.038	-0.025	10.089	0.108	0.108	0.000	0.000	0.000
6	A	14	VAL	0	0.040	0.024	13.358	0.009	0.009	0.000	0.000	0.000
7	A	15	HIS	0	-0.046	-0.037	15.863	0.021	0.021	0.000	0.000	0.000
8	A	16	LEU	0	0.001	0.002	19.486	0.003	0.003	0.000	0.000	0.000
9	A	17	ARG	1	0.987	0.980	21.984	0.075	0.075	0.000	0.000	0.000
10	A	18	ALA	0	0.027	0.031	25.320	0.003	0.003	0.000	0.000	0.000
11	A	19	THR	0	-0.018	-0.019	28.454	-0.002	-0.002	0.000	0.000	0.000
12	A	20	GLY	0	0.062	0.018	31.006	0.003	0.003	0.000	0.000	0.000
13	A	21	GLY	0	0.002	0.009	34.323	0.003	0.003	0.000	0.000	0.000
14	A	22	ALA	0	-0.021	0.008	30.711	0.003	0.003	0.000	0.000	0.000
15	A	23	PRO	0	0.026	0.001	30.852	-0.003	-0.003	0.000	0.000	0.000
16	A	24	ILE	0	0.026	0.018	28.977	-0.003	-0.003	0.000	0.000	0.000
17	A	25	LEU	0	0.016	0.010	24.327	0.004	0.004	0.000	0.000	0.000
18	A	26	LYS	1	0.990	0.994	26.584	0.023	0.023	0.000	0.000	0.000
19	A	27	GLN	0	-0.043	-0.016	19.461	-0.001	-0.001	0.000	0.000	0.000
20	A	28	SER	0	0.039	0.011	22.302	0.004	0.004	0.000	0.000	0.000
21	A	29	LYS	1	0.904	0.968	18.635	0.112	0.112	0.000	0.000	0.000
22	A	30	PHE	0	0.046	0.023	15.008	0.013	0.013	0.000	0.000	0.000
23	A	31	LYS	1	0.954	0.983	10.383	0.410	0.410	0.000	0.000	0.000
24	A	32	VAL	0	0.014	-0.003	10.030	0.067	0.067	0.000	0.000	0.000
25	A	33	SER	0	-0.004	0.008	5.634	-0.246	-0.246	0.000	0.000	0.000
26	A	34	GLY	0	0.057	0.029	5.676	0.108	0.108	0.000	0.000	0.000
27	A	35	SER	0	-0.005	-0.002	5.474	0.209	0.209	0.000	0.000	0.000
28	A	36	ASP	-1	-0.911	-0.959	7.100	0.338	0.338	0.000	0.000	0.000
29	A	37	LYS	1	0.978	0.987	10.051	-0.268	-0.268	0.000	0.000	0.000
30	A	38	PHE	0	0.063	0.019	13.402	-0.005	-0.005	0.000	0.000	0.000
31	A	39	ALA	0	0.038	0.015	15.819	-0.006	-0.006	0.000	0.000	0.000
32	A	40	ASN	0	0.012	0.004	12.954	-0.013	-0.013	0.000	0.000	0.000
33	A	41	VAL	0	-0.027	-0.007	15.360	-0.009	-0.009	0.000	0.000	0.000
34	A	42	ILE	0	0.002	-0.001	17.854	-0.003	-0.003	0.000	0.000	0.000
35	A	43	ASP	-1	-0.824	-0.920	20.031	0.051	0.051	0.000	0.000	0.000
36	A	44	PHE	0	-0.033	-0.015	19.108	-0.002	-0.002	0.000	0.000	0.000
37	A	45	LEU	0	0.012	-0.009	21.191	-0.004	-0.004	0.000	0.000	0.000
38	A	46	ARG	1	0.848	0.928	23.790	-0.021	-0.021	0.000	0.000	0.000
39	A	47	ARG	1	0.883	0.948	19.540	-0.043	-0.043	0.000	0.000	0.000
40	A	48	GLN	0	-0.091	-0.039	23.779	0.005	0.005	0.000	0.000	0.000
41	A	49	LEU	0	-0.050	-0.034	26.584	-0.003	-0.003	0.000	0.000	0.000
42	A	50	HIS	0	-0.018	0.013	29.036	0.002	0.002	0.000	0.000	0.000
43	A	51	SER	0	0.013	0.008	29.576	0.000	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.820	-0.909	28.901	0.023	0.023	0.000	0.000	0.000
45	A	53	SER	0	-0.058	-0.040	29.716	0.002	0.002	0.000	0.000	0.000
46	A	54	LEU	0	-0.008	0.011	26.488	-0.004	-0.004	0.000	0.000	0.000
47	A	55	PHE	0	0.031	0.028	28.021	0.001	0.001	0.000	0.000	0.000
48	A	56	VAL	0	-0.037	-0.029	21.704	-0.005	-0.005	0.000	0.000	0.000
49	A	57	TYR	0	-0.023	-0.015	23.684	0.000	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.005	-0.004	19.315	-0.008	-0.008	0.000	0.000	0.000
51	A	59	ASN	0	-0.027	-0.010	22.656	0.015	0.015	0.000	0.000	0.000
52	A	60	SER	0	0.014	0.001	23.212	-0.013	-0.013	0.000	0.000	0.000
53	A	61	ALA	0	-0.001	0.001	25.179	0.006	0.006	0.000	0.000	0.000
54	A	62	PHE	0	0.002	0.005	27.219	-0.001	-0.001	0.000	0.000	0.000
55	A	63	SER	0	-0.009	-0.007	30.000	-0.001	-0.001	0.000	0.000	0.000
56	A	64	PRO	0	-0.015	-0.015	33.074	0.003	0.003	0.000	0.000	0.000
57	A	65	ASN	0	0.057	0.034	36.222	-0.001	-0.001	0.000	0.000	0.000
58	A	66	PRO	0	-0.021	-0.020	38.973	0.001	0.001	0.000	0.000	0.000
59	A	67	ASP	-1	-0.958	-0.976	41.584	-0.027	-0.027	0.000	0.000	0.000
60	A	68	GLU	-1	-0.949	-0.955	40.237	-0.033	-0.033	0.000	0.000	0.000
61	A	69	SER	0	-0.011	-0.002	43.467	-0.001	-0.001	0.000	0.000	0.000
62	A	70	VAL	0	0.044	-0.005	42.869	-0.001	-0.001	0.000	0.000	0.000
63	A	71	ILE	0	-0.031	-0.016	43.204	-0.001	-0.001	0.000	0.000	0.000
64	A	72	ASP	-1	-0.829	-0.911	42.988	-0.027	-0.027	0.000	0.000	0.000
65	A	73	LEU	0	0.003	-0.001	37.700	-0.001	-0.001	0.000	0.000	0.000
66	A	74	TYR	0	-0.061	-0.033	39.060	-0.003	-0.003	0.000	0.000	0.000
67	A	75	ASN	0	0.000	-0.011	40.454	-0.001	-0.001	0.000	0.000	0.000
68	A	76	ASN	0	-0.030	0.003	37.705	0.002	0.002	0.000	0.000	0.000
69	A	77	PHE	0	-0.053	-0.033	33.132	-0.002	-0.002	0.000	0.000	0.000
70	A	78	GLY	0	-0.035	-0.006	35.729	-0.004	-0.004	0.000	0.000	0.000
71	A	79	PHE	0	-0.066	-0.047	35.509	0.001	0.001	0.000	0.000	0.000
72	A	80	ASP	-1	-0.993	-0.998	37.830	-0.041	-0.041	0.000	0.000	0.000
73	A	81	GLY	0	0.039	0.032	40.057	0.000	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.928	0.970	36.553	0.053	0.053	0.000	0.000	0.000
75	A	83	LEU	0	0.086	0.033	37.052	-0.001	-0.001	0.000	0.000	0.000
76	A	84	VAL	0	-0.084	-0.033	33.026	-0.001	-0.001	0.000	0.000	0.000
77	A	85	VAL	0	0.050	0.032	34.838	-0.001	-0.001	0.000	0.000	0.000
78	A	86	ASN	0	-0.052	-0.031	30.560	-0.003	-0.003	0.000	0.000	0.000
79	A	87	TYR	0	0.026	0.009	32.434	0.002	0.002	0.000	0.000	0.000
80	A	88	ALA	0	-0.012	-0.012	28.523	-0.005	-0.005	0.000	0.000	0.000
81	A	89	CYS	0	-0.001	0.013	29.671	0.005	0.005	0.000	0.000	0.000
82	A	90	SER	0	0.028	0.004	24.150	-0.001	-0.001	0.000	0.000	0.000
83	A	91	MET	0	0.017	0.003	24.050	0.000	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.034	-0.009	19.762	-0.009	-0.009	0.000	0.000	0.000
85	A	93	TRP	0	0.014	0.003	20.781	-0.013	-0.013	0.000	0.000	0.000
86	A	94	NME	0	-0.018	0.000	18.092	-0.011	-0.011	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )