FMO DATABASE

FMODB ID: 7GK3K

Calculation Name: 2ZI0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZI0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UYT3

Base Structure: X-ray

Registration Date: 2023-03-14

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-291819.559592
FMO2-HF: Nuclear repulsion	266426.95499
FMO2-HF: Total energy	-25392.604602
FMO2-MP2: Total energy	-25467.69785

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-123.787	-122.278	-0.011	-0.65	-0.848	0.003

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.921 / q_NPA : -0.968

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	7	PRO	0	0.049	0.038	3.828	0.157	1.666	-0.011	-0.650	-0.848	0.003
4	A	8	LEU	0	0.080	0.020	6.140	-1.611	-1.611	0.000	0.000	0.000	0.000
5	A	9	HIS	0	0.016	-0.002	8.358	-1.318	-1.318	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.909	-0.953	8.654	19.734	19.734	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.003	0.003	6.617	-2.032	-2.032	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.008	0.007	10.581	-1.659	-1.659	0.000	0.000	0.000	0.000
9	A	13	ARG	1	1.033	1.009	13.609	-19.479	-19.479	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.915	0.976	13.031	-22.904	-22.904	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.034	0.006	14.413	-1.344	-1.344	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.892	-0.939	16.748	14.134	14.134	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.942	0.971	15.303	-18.227	-18.227	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.058	-0.034	17.568	-0.523	-0.523	0.000	0.000	0.000	0.000
15	A	19	ASN	0	0.020	0.000	20.628	-0.868	-0.868	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.052	0.020	22.793	-0.284	-0.284	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.923	0.966	23.033	-12.813	-12.813	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.982	1.000	22.947	-13.826	-13.826	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.001	-0.004	26.824	-0.324	-0.324	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.000	0.009	28.504	-0.492	-0.492	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.012	-0.015	27.611	-0.264	-0.264	0.000	0.000	0.000	0.000
22	A	26	ARG	1	1.000	1.003	29.200	-10.671	-10.671	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.937	0.977	32.851	-9.117	-9.117	0.000	0.000	0.000	0.000
24	A	28	ARG	1	1.009	0.988	29.533	-10.239	-10.239	0.000	0.000	0.000	0.000
25	A	29	HIS	0	0.018	0.024	35.440	-0.331	-0.331	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.955	0.966	36.898	-8.404	-8.404	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.047	-0.036	38.792	-0.206	-0.206	0.000	0.000	0.000	0.000
28	A	32	ASN	0	0.108	0.058	38.567	-0.249	-0.249	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.801	0.898	39.511	-8.034	-8.034	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.948	0.969	43.084	-7.230	-7.230	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.935	-0.957	44.506	6.946	6.946	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.949	0.987	42.101	-7.472	-7.472	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.023	0.023	47.731	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	38	HIS	0	-0.055	-0.028	44.032	0.061	0.061	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.949	0.968	44.981	-6.577	-6.577	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.009	-0.011	42.433	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.147	0.053	44.604	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.033	-0.015	41.485	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.877	-0.922	41.499	7.689	7.689	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.023	0.006	44.435	0.047	0.047	0.000	0.000	0.000	0.000
41	A	45	ARG	1	1.047	1.025	44.648	-7.014	-7.014	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.946	0.976	40.775	-7.725	-7.725	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.057	-0.042	46.805	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.861	-0.935	48.582	6.014	6.014	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.028	0.008	49.071	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.045	-0.017	47.792	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.017	-0.031	50.414	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.025	0.026	53.542	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.998	0.997	47.928	-6.475	-6.475	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.039	-0.022	50.719	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.009	0.002	54.912	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.928	-0.961	57.184	5.480	5.480	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.010	-0.020	52.765	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.041	-0.028	57.475	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.012	0.002	59.955	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.007	0.004	58.041	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.050	-0.021	57.788	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.016	0.001	61.848	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-1.002	-0.973	64.682	4.741	4.741	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.070	-0.029	61.880	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)