FMO DATABASE

FMODB ID: YQ222

Calculation Name: 2ZYZ-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZVI1

Base Structure: X-ray

Registration Date: 2021-09-07

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	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-674460.610281
FMO2-HF: Nuclear repulsion	636329.188855
FMO2-HF: Total energy	-38131.421425
FMO2-MP2: Total energy	-38241.550949

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
-1.055	0.418	-0.007	-0.706	-0.76	-0.004

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	2	ASP	-1	-0.746	-0.849	3.817	-0.674	0.799	-0.007	-0.706	-0.760	-0.004
4	A	3	VAL	0	0.006	-0.002	6.484	0.313	0.313	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.059	0.026	7.297	0.125	0.125	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.027	-0.030	8.792	0.122	0.122	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.951	-0.975	5.809	0.566	0.566	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.066	-0.031	7.914	0.109	0.109	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.036	0.017	11.107	0.010	0.010	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.020	0.002	8.310	0.037	0.037	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.920	0.959	7.663	-0.824	-0.824	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.722	-0.813	12.005	0.083	0.083	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.019	0.020	15.137	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.923	0.957	9.963	-0.265	-0.265	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.074	-0.026	15.722	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.795	0.873	17.582	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.009	-0.003	19.577	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.034	-0.007	17.971	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	18	LYN	0	0.000	0.013	14.183	0.019	0.019	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.013	-0.028	12.668	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.069	-0.029	15.797	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.902	-0.964	16.481	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.086	-0.057	9.495	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.009	0.008	14.903	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.879	-0.930	15.837	-0.204	-0.204	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.853	-0.931	11.955	-0.536	-0.536	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.895	0.950	12.949	0.315	0.315	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.008	0.009	14.740	0.049	0.049	0.000	0.000	0.000	0.000
29	A	28	PHE	0	0.001	0.002	14.226	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.039	0.032	16.570	0.018	0.018	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.031	-0.019	17.025	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.900	-0.958	18.953	0.011	0.011	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.882	0.939	21.420	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.918	0.961	23.839	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.864	-0.926	25.960	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.883	0.948	23.495	0.012	0.012	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.002	-0.004	21.976	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.029	0.011	20.511	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.019	-0.020	17.546	0.008	0.008	0.000	0.000	0.000	0.000
40	A	39	TYR	0	0.034	0.005	18.259	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.023	-0.014	13.412	0.022	0.022	0.000	0.000	0.000	0.000
42	A	41	MET	0	-0.061	-0.038	16.562	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.047	0.027	13.817	0.016	0.016	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.878	-0.947	17.108	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.004	0.000	19.337	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.065	-0.027	16.997	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.910	-0.941	20.407	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.066	-0.042	21.281	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	THR	0	0.033	0.023	24.085	0.010	0.010	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.067	0.012	27.067	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.010	-0.015	29.162	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.045	0.032	22.716	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.022	0.015	25.017	0.002	0.002	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.058	-0.045	26.288	0.006	0.006	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.010	0.010	26.183	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.084	0.044	22.398	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.040	-0.026	25.045	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	ASN	0	-0.016	-0.013	27.901	0.009	0.009	0.000	0.000	0.000	0.000
59	A	58	MET	0	-0.005	0.002	23.101	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.044	0.028	26.712	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.803	-0.877	27.426	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.065	-0.019	29.331	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.033	-0.033	24.437	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.037	0.001	28.627	0.005	0.005	0.000	0.000	0.000	0.000
65	A	64	MET	0	-0.052	-0.018	24.034	0.003	0.003	0.000	0.000	0.000	0.000
66	A	65	PRO	0	-0.015	0.002	27.095	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.026	0.013	23.640	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.059	-0.031	21.547	0.007	0.007	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.006	0.000	21.126	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.007	-0.004	17.095	0.014	0.014	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.025	-0.013	18.008	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.006	-0.008	13.744	0.016	0.016	0.000	0.000	0.000	0.000
73	A	72	SER	0	0.010	0.018	17.071	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.001	-0.023	16.496	0.004	0.004	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.891	-0.929	15.066	0.019	0.019	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.045	-0.033	14.128	0.034	0.034	0.000	0.000	0.000	0.000
77	A	76	THR	0	-0.009	0.006	14.756	0.028	0.028	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.005	0.000	14.908	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.038	-0.012	17.976	0.010	0.010	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.049	-0.054	17.491	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.010	-0.004	22.474	0.003	0.003	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.013	0.004	24.881	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.003	0.008	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.978	0.984	28.599	0.020	0.020	0.000	0.000	0.000	0.000
85	A	84	LYS	1	1.027	1.024	31.317	0.042	0.042	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.032	-0.028	33.888	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.775	0.848	34.952	0.031	0.031	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.021	0.002	40.277	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	PRO	0	0.045	0.035	42.764	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.966	0.968	45.810	0.014	0.014	0.000	0.000	0.000	0.000
91	A	90	ASN	0	0.031	0.006	49.029	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.062	0.027	49.331	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	TYR	0	-0.029	-0.022	49.762	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.058	-0.018	53.396	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	NME	0	0.023	0.031	54.786	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )