FMO DATABASE

FMODB ID: YQKK2

Calculation Name: 2ZI0-A-Xray311

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: 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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-294343.611336
FMO2-HF: Nuclear repulsion	268780.064887
FMO2-HF: Total energy	-25563.54645
FMO2-MP2: Total energy	-25639.178158

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
2.513	3.191	-0.004	-0.332	-0.343	0

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	6	ILE	0	-0.028	-0.020	3.877	1.491	2.169	-0.004	-0.332	-0.343
4	A	7	PRO	0	0.045	0.036	6.602	0.112	0.112	0.000	0.000	0.000
5	A	8	LEU	0	0.081	0.020	8.973	0.021	0.021	0.000	0.000	0.000
6	A	9	HIS	0	0.017	-0.001	12.086	0.039	0.039	0.000	0.000	0.000
7	A	10	GLU	-1	-0.911	-0.953	11.033	-0.076	-0.076	0.000	0.000	0.000
8	A	11	ILE	0	0.001	0.003	11.670	0.025	0.025	0.000	0.000	0.000
9	A	12	ILE	0	0.011	0.008	14.558	0.028	0.028	0.000	0.000	0.000
10	A	13	ARG	1	1.033	1.008	16.439	0.047	0.047	0.000	0.000	0.000
11	A	14	LYS	1	0.918	0.977	16.087	0.256	0.256	0.000	0.000	0.000
12	A	15	LEU	0	0.032	0.005	18.138	0.018	0.018	0.000	0.000	0.000
13	A	16	GLU	-1	-0.892	-0.939	20.655	-0.060	-0.060	0.000	0.000	0.000
14	A	17	ARG	1	0.944	0.972	16.896	0.102	0.102	0.000	0.000	0.000
15	A	18	MET	0	-0.058	-0.034	21.165	0.003	0.003	0.000	0.000	0.000
16	A	19	ASN	0	0.017	-0.001	23.974	0.007	0.007	0.000	0.000	0.000
17	A	20	GLN	0	0.053	0.021	25.512	0.005	0.005	0.000	0.000	0.000
18	A	21	LYS	1	0.922	0.966	25.896	0.070	0.070	0.000	0.000	0.000
19	A	22	LYS	1	0.983	1.000	27.178	0.108	0.108	0.000	0.000	0.000
20	A	23	GLN	0	-0.004	-0.005	30.410	0.004	0.004	0.000	0.000	0.000
21	A	24	ALA	0	0.000	0.009	31.619	0.005	0.005	0.000	0.000	0.000
22	A	25	GLN	0	-0.011	-0.015	31.029	0.002	0.002	0.000	0.000	0.000
23	A	26	ARG	1	0.998	1.002	33.392	0.063	0.063	0.000	0.000	0.000
24	A	27	LYS	1	0.938	0.978	36.189	0.034	0.034	0.000	0.000	0.000
25	A	28	ARG	1	1.010	0.989	32.445	0.051	0.051	0.000	0.000	0.000
26	A	29	HIS	0	0.017	0.023	38.701	0.003	0.003	0.000	0.000	0.000
27	A	30	LYS	1	0.955	0.966	40.374	0.035	0.035	0.000	0.000	0.000
28	A	31	LEU	0	-0.050	-0.037	41.579	0.002	0.002	0.000	0.000	0.000
29	A	32	ASN	0	0.111	0.059	41.647	0.003	0.003	0.000	0.000	0.000
30	A	33	ARG	1	0.800	0.897	43.228	0.039	0.039	0.000	0.000	0.000
31	A	34	LYS	1	0.947	0.969	46.523	0.025	0.025	0.000	0.000	0.000
32	A	35	GLU	-1	-0.934	-0.956	47.398	-0.024	-0.024	0.000	0.000	0.000
33	A	36	ARG	1	0.949	0.987	45.499	0.033	0.033	0.000	0.000	0.000
34	A	37	GLY	0	0.023	0.023	51.108	0.000	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.055	-0.028	48.303	-0.001	-0.001	0.000	0.000	0.000
36	A	39	LYS	1	0.948	0.967	49.075	0.025	0.025	0.000	0.000	0.000
37	A	40	SER	0	-0.010	-0.012	46.979	0.000	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.146	0.053	49.151	0.001	0.001	0.000	0.000	0.000
39	A	42	SER	0	-0.032	-0.015	46.540	0.001	0.001	0.000	0.000	0.000
40	A	43	GLU	-1	-0.876	-0.921	45.673	-0.035	-0.035	0.000	0.000	0.000
41	A	44	GLN	0	-0.024	0.006	48.950	0.000	0.000	0.000	0.000	0.000
42	A	45	ARG	1	1.051	1.026	49.971	0.033	0.033	0.000	0.000	0.000
43	A	46	ARG	1	0.942	0.976	45.305	0.035	0.035	0.000	0.000	0.000
44	A	47	SER	0	-0.056	-0.042	51.515	0.001	0.001	0.000	0.000	0.000
45	A	48	GLU	-1	-0.861	-0.934	53.023	-0.022	-0.022	0.000	0.000	0.000
46	A	49	LEU	0	0.029	0.008	54.075	0.001	0.001	0.000	0.000	0.000
47	A	50	TRP	0	-0.046	-0.017	52.209	0.001	0.001	0.000	0.000	0.000
48	A	51	HIS	0	-0.017	-0.031	54.953	0.001	0.001	0.000	0.000	0.000
49	A	52	ALA	0	0.026	0.027	57.921	0.001	0.001	0.000	0.000	0.000
50	A	53	ARG	1	0.997	0.997	52.658	0.022	0.022	0.000	0.000	0.000
51	A	54	GLN	0	-0.043	-0.023	55.069	0.001	0.001	0.000	0.000	0.000
52	A	55	VAL	0	-0.005	0.004	59.267	0.001	0.001	0.000	0.000	0.000
53	A	56	GLU	-1	-0.927	-0.961	61.856	-0.016	-0.016	0.000	0.000	0.000
54	A	57	LEU	0	-0.013	-0.021	57.271	0.000	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.039	-0.027	61.936	0.001	0.001	0.000	0.000	0.000
56	A	59	ALA	0	-0.014	0.001	64.214	0.001	0.001	0.000	0.000	0.000
57	A	60	ILE	0	-0.007	0.004	62.631	0.000	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.047	-0.019	61.874	0.000	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.018	0.002	66.070	0.000	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-1.000	-0.979	69.096	-0.010	-0.010	0.000	0.000	0.000
61	A	64	ASN	0	-0.070	-0.027	66.023	0.000	0.000	0.000	0.000	0.000
62	A	65	NME	0	-0.011	-0.002	70.395	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )