FMO DATABASE

FMODB ID: 9G962

Calculation Name: 2ZYZ-A-Xray372

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: 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	OptHSide
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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-670159.509334
FMO2-HF: Nuclear repulsion	632197.863757
FMO2-HF: Total energy	-37961.645577
FMO2-MP2: Total energy	-38071.371965

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
1.756	4.091	-0.031	-1.141	-1.165	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.007

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	3	VAL	0	0.006	-0.004	3.812	-1.057	1.278	-0.031	-1.141	-1.165	0.004
4	A	4	LEU	0	0.055	0.036	5.981	0.604	0.604	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.014	-0.029	6.458	0.600	0.600	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.892	-0.955	5.027	-0.768	-0.768	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.079	-0.043	7.126	0.530	0.530	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.027	0.013	10.467	0.199	0.199	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.011	-0.003	7.105	0.182	0.182	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.897	0.954	8.149	1.304	1.304	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.735	-0.799	12.198	-0.287	-0.287	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	0.034	14.687	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.893	0.949	9.479	0.521	0.521	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.082	-0.043	16.111	0.050	0.050	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.805	0.862	18.078	0.331	0.331	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.014	0.008	20.019	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.035	-0.013	17.895	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	LYN	0	-0.006	0.025	14.611	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.010	-0.030	11.821	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.071	-0.034	15.140	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.890	-0.955	14.746	0.260	0.260	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.078	-0.056	7.372	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.007	0.006	12.361	0.071	0.071	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.872	-0.934	12.162	0.382	0.382	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.795	-0.871	7.556	-0.219	-0.219	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.830	0.909	8.946	0.288	0.288	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.027	-0.003	10.894	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.006	0.003	11.797	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.028	0.028	14.081	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.024	-0.012	15.801	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.823	-0.891	17.751	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.906	0.942	21.025	0.120	0.120	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.839	0.922	23.499	0.074	0.074	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.817	-0.868	25.119	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.842	0.894	22.188	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.070	-0.064	20.394	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.023	0.013	17.780	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.006	-0.015	15.462	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.035	0.005	14.647	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.033	-0.014	11.015	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.040	-0.031	13.601	0.040	0.040	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.022	10.517	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.820	-0.904	13.981	-0.460	-0.460	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.004	0.004	16.131	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.065	-0.026	12.784	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.932	-0.946	16.155	-0.200	-0.200	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.037	-0.030	16.496	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.028	0.023	19.394	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.052	0.013	22.425	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.015	-0.009	24.300	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.033	0.019	17.871	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.018	0.013	21.213	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.045	-0.037	22.117	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.015	0.006	21.764	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.087	0.044	18.334	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.040	-0.024	21.272	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.017	-0.013	24.456	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.002	0.003	19.032	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.052	0.032	23.782	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.798	-0.868	24.634	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.071	-0.028	26.202	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.013	-0.021	21.689	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.042	-0.005	26.022	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.051	-0.017	22.574	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.037	-0.007	24.902	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.038	0.013	20.875	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.056	-0.029	19.914	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.001	0.005	18.581	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.000	-0.005	15.121	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.017	-0.010	15.768	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.006	-0.011	12.207	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.003	-0.003	15.425	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.080	-0.077	14.879	-0.129	-0.129	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.848	-0.894	13.983	-0.754	-0.754	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.050	-0.036	12.958	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.014	0.003	13.664	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	-0.002	13.949	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.066	-0.030	16.947	0.063	0.063	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.019	-0.042	16.539	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.000	0.001	21.137	0.029	0.029	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	0.002	22.876	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.001	0.003	23.163	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.966	0.978	25.996	0.086	0.086	0.000	0.000	0.000	0.000
84	A	84	LYS	1	1.022	1.028	28.490	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.019	-0.021	30.633	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.760	0.832	31.417	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	0.003	37.131	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.042	0.032	39.693	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.965	0.968	42.915	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.018	0.007	46.304	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.050	0.021	47.200	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.026	-0.022	47.879	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.009	0.018	50.436	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:1:MET)