FMO DATABASE

FMODB ID: 82MNY

Calculation Name: 1Z0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z0P

Chain ID: A

ChEMBL ID:

UniProt ID: Q99YR7

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-472531.389593
FMO2-HF: Nuclear repulsion	440613.020784
FMO2-HF: Total energy	-31918.368809
FMO2-MP2: Total energy	-32011.728955

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.
-21.117	-12.156	4.696	-4.618	-9.038	-0.018

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 : -0.011 / 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	TYR	0	0.070	0.030	3.188	-4.172	-0.935	0.094	-1.789	-1.542	0.006
4	A	4	GLU	-1	-0.821	-0.913	5.848	-1.337	-1.337	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.913	0.956	2.321	-3.399	-2.246	0.978	-0.492	-1.639	0.001
6	A	6	GLU	-1	-0.900	-0.943	2.283	-12.276	-8.497	2.921	-2.430	-4.269	-0.025
7	A	7	PHE	0	0.005	0.013	3.365	0.699	0.612	0.042	0.355	-0.310	-0.001
8	A	8	LEU	0	-0.030	-0.030	6.778	0.224	0.224	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.892	0.954	2.300	-1.133	-0.254	0.661	-0.262	-1.278	0.001
10	A	10	ASP	-1	-0.880	-0.942	5.493	-2.047	-2.047	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.078	-0.033	7.166	0.124	0.124	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.782	-0.887	9.238	1.446	1.446	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.813	-0.911	7.577	0.749	0.749	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.007	0.016	10.469	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.006	-0.003	12.851	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.857	0.927	10.332	-1.071	-1.071	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.017	-0.014	13.720	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.060	-0.026	16.265	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.024	0.037	17.781	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.007	-0.001	17.066	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.039	-0.021	20.078	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.051	-0.062	22.214	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.053	0.033	22.912	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.018	0.026	25.192	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.005	0.019	26.766	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.001	0.013	28.222	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.011	0.002	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.035	-0.039	30.424	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.069	-0.051	32.362	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.022	-0.015	33.922	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.926	-0.954	35.492	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.040	-0.015	37.361	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.042	0.040	38.671	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.140	-0.085	38.908	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-1.031	-1.012	41.409	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.894	-0.949	43.074	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.028	0.003	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.953	-1.003	43.354	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.951	-0.973	41.768	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.919	0.952	39.328	0.016	0.016	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.064	0.042	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LYS	1	1.042	1.019	36.674	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.839	-0.901	36.627	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.075	-0.050	33.520	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.013	0.016	32.239	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.029	0.013	31.959	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.816	0.898	30.152	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.049	-0.039	27.653	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.890	-0.950	27.159	0.117	0.117	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.003	0.015	28.069	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.888	0.934	24.133	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.036	-0.006	22.794	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.880	-0.927	23.429	0.181	0.181	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.006	0.004	23.431	0.022	0.022	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.073	-0.057	18.582	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.832	-0.936	19.291	0.355	0.355	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.021	-0.002	20.783	0.052	0.052	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.048	-0.039	17.101	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.000	0.004	14.931	0.082	0.082	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.071	0.038	16.470	0.092	0.092	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.780	0.886	17.181	-0.302	-0.302	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.004	-0.004	11.017	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.836	-0.914	12.800	1.147	1.147	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.051	-0.036	15.149	0.087	0.087	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.006	-0.005	6.143	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.767	0.880	9.612	-1.176	-1.176	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.053	-0.032	11.736	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.068	-0.021	13.544	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.751	0.883	14.475	-0.677	-0.677	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.009	0.003	16.519	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.043	0.005	16.602	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.028	-0.043	18.497	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.831	-0.888	20.906	0.379	0.379	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.013	0.015	21.983	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.004	0.001	19.933	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.838	-0.899	20.571	0.538	0.538	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.980	-0.979	22.135	0.330	0.330	0.000	0.000	0.000	0.000

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