FMO DATABASE

FMODB ID: 59KLZ

Calculation Name: 2ZQE-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZQE

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHT5

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	81
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-489872.023556
FMO2-HF: Nuclear repulsion	460529.302423
FMO2-HF: Total energy	-29342.721133
FMO2-MP2: Total energy	-29430.865655

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
1.151	1.838	-0.005	-0.299	-0.384	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.008

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

Sort

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	4	LYS	1	0.984	1.016	3.869	1.611	2.298	-0.005	-0.299	-0.384
4	A	5	GLU	-1	-0.835	-0.921	6.747	-0.161	-0.161	0.000	0.000	0.000
5	A	6	VAL	0	0.004	0.002	8.820	0.104	0.104	0.000	0.000	0.000
6	A	7	ASP	-1	-0.815	-0.891	12.525	-0.011	-0.011	0.000	0.000	0.000
7	A	8	LEU	0	0.024	0.002	14.554	0.010	0.010	0.000	0.000	0.000
8	A	9	ARG	1	0.778	0.867	15.297	-0.011	-0.011	0.000	0.000	0.000
9	A	10	GLY	0	-0.018	-0.009	19.415	0.008	0.008	0.000	0.000	0.000
10	A	11	LEU	0	0.011	0.034	20.372	0.002	0.002	0.000	0.000	0.000
11	A	12	THR	0	-0.027	-0.034	23.661	-0.004	-0.004	0.000	0.000	0.000
12	A	13	VAL	0	0.020	-0.014	25.011	-0.007	-0.007	0.000	0.000	0.000
13	A	14	ALA	0	-0.014	-0.004	25.349	-0.009	-0.009	0.000	0.000	0.000
14	A	15	GLU	-1	-0.819	-0.895	24.389	-0.046	-0.046	0.000	0.000	0.000
15	A	16	ALA	0	0.014	0.003	21.138	-0.009	-0.009	0.000	0.000	0.000
16	A	17	LEU	0	-0.037	-0.033	21.094	-0.018	-0.018	0.000	0.000	0.000
17	A	18	LEU	0	-0.002	0.014	22.848	-0.010	-0.010	0.000	0.000	0.000
18	A	19	GLU	-1	-0.868	-0.941	17.216	-0.149	-0.149	0.000	0.000	0.000
19	A	20	VAL	0	-0.042	-0.027	17.769	-0.026	-0.026	0.000	0.000	0.000
20	A	21	ASP	-1	-0.886	-0.928	18.623	-0.166	-0.166	0.000	0.000	0.000
21	A	22	GLN	0	0.005	-0.001	18.746	-0.008	-0.008	0.000	0.000	0.000
22	A	23	ALA	0	0.001	-0.008	14.384	-0.023	-0.023	0.000	0.000	0.000
23	A	24	LEU	0	-0.069	-0.042	15.025	-0.062	-0.062	0.000	0.000	0.000
24	A	25	GLU	-1	-0.894	-0.939	16.987	-0.193	-0.193	0.000	0.000	0.000
25	A	26	GLU	-1	-0.904	-0.946	15.064	-0.181	-0.181	0.000	0.000	0.000
26	A	27	ALA	0	-0.053	-0.028	12.476	-0.033	-0.033	0.000	0.000	0.000
27	A	28	ARG	1	0.838	0.883	13.615	0.223	0.223	0.000	0.000	0.000
28	A	29	ALA	0	-0.038	0.002	16.479	0.011	0.011	0.000	0.000	0.000
29	A	30	LEU	0	-0.072	-0.032	10.585	0.017	0.017	0.000	0.000	0.000
30	A	31	GLY	0	0.009	0.011	13.619	-0.013	-0.013	0.000	0.000	0.000
31	A	32	LEU	0	-0.072	-0.035	8.724	-0.090	-0.090	0.000	0.000	0.000
32	A	33	SER	0	0.059	0.025	10.423	0.001	0.001	0.000	0.000	0.000
33	A	34	THR	0	-0.042	-0.025	8.263	0.091	0.091	0.000	0.000	0.000
34	A	35	LEU	0	-0.018	0.001	9.201	-0.178	-0.178	0.000	0.000	0.000
35	A	36	ARG	1	0.783	0.891	6.284	0.605	0.605	0.000	0.000	0.000
36	A	37	LEU	0	0.041	0.018	10.126	0.066	0.066	0.000	0.000	0.000
37	A	38	LEU	0	0.005	0.013	11.806	0.026	0.026	0.000	0.000	0.000
38	A	39	HIS	0	0.052	0.040	13.764	0.007	0.007	0.000	0.000	0.000
39	A	40	GLY	0	-0.020	-0.009	16.834	0.023	0.023	0.000	0.000	0.000
40	A	41	LYS	1	0.950	0.966	18.419	0.024	0.024	0.000	0.000	0.000
41	A	42	GLY	0	0.027	0.015	21.429	-0.003	-0.003	0.000	0.000	0.000
42	A	43	THR	0	0.044	0.010	24.734	-0.002	-0.002	0.000	0.000	0.000
43	A	44	GLY	0	0.003	0.011	23.957	-0.002	-0.002	0.000	0.000	0.000
44	A	45	ALA	0	-0.014	-0.008	24.919	-0.009	-0.009	0.000	0.000	0.000
45	A	46	LEU	0	0.027	0.017	20.930	-0.007	-0.007	0.000	0.000	0.000
46	A	47	ARG	1	0.806	0.895	20.213	0.102	0.102	0.000	0.000	0.000
47	A	48	GLN	0	-0.051	-0.033	21.629	-0.014	-0.014	0.000	0.000	0.000
48	A	49	ALA	0	0.023	0.010	24.901	-0.005	-0.005	0.000	0.000	0.000
49	A	50	ILE	0	0.055	0.024	18.462	-0.004	-0.004	0.000	0.000	0.000
50	A	51	ARG	1	0.916	0.962	20.027	0.137	0.137	0.000	0.000	0.000
51	A	52	GLU	-1	-0.880	-0.934	22.219	-0.105	-0.105	0.000	0.000	0.000
52	A	53	ALA	0	-0.007	-0.009	23.078	0.001	0.001	0.000	0.000	0.000
53	A	54	LEU	0	0.005	-0.004	17.965	-0.005	-0.005	0.000	0.000	0.000
54	A	55	ARG	1	0.860	0.935	21.997	0.115	0.115	0.000	0.000	0.000
55	A	56	ARG	1	0.901	0.960	24.832	0.106	0.106	0.000	0.000	0.000
56	A	57	ASP	-1	-0.798	-0.864	21.999	-0.179	-0.179	0.000	0.000	0.000
57	A	58	LYS	1	0.958	0.964	23.043	0.107	0.107	0.000	0.000	0.000
58	A	59	ARG	1	0.734	0.835	19.421	0.180	0.180	0.000	0.000	0.000
59	A	60	VAL	0	-0.025	-0.008	18.290	-0.038	-0.038	0.000	0.000	0.000
60	A	61	GLU	-1	-0.988	-0.983	18.056	-0.256	-0.256	0.000	0.000	0.000
61	A	62	SER	0	-0.036	-0.023	17.880	0.024	0.024	0.000	0.000	0.000
62	A	63	PHE	0	0.021	0.001	16.468	-0.030	-0.030	0.000	0.000	0.000
63	A	64	ALA	0	-0.019	-0.009	16.086	0.040	0.040	0.000	0.000	0.000
64	A	65	ASP	-1	-0.785	-0.856	15.522	-0.167	-0.167	0.000	0.000	0.000
65	A	66	ALA	0	0.037	0.020	11.908	-0.021	-0.021	0.000	0.000	0.000
66	A	67	PRO	0	0.050	0.032	11.929	0.047	0.047	0.000	0.000	0.000
67	A	68	PRO	0	-0.018	-0.033	14.119	0.013	0.013	0.000	0.000	0.000
68	A	69	GLY	0	-0.008	-0.002	14.063	0.003	0.003	0.000	0.000	0.000
69	A	70	GLU	-1	-0.889	-0.935	9.049	-0.165	-0.165	0.000	0.000	0.000
70	A	71	GLY	0	0.031	0.004	10.846	-0.061	-0.061	0.000	0.000	0.000
71	A	72	GLY	0	-0.046	-0.014	13.311	0.015	0.015	0.000	0.000	0.000
72	A	73	HIS	0	0.034	0.000	15.736	-0.023	-0.023	0.000	0.000	0.000
73	A	74	GLY	0	-0.071	-0.038	16.849	0.004	0.004	0.000	0.000	0.000
74	A	75	VAL	0	0.010	0.007	10.685	0.009	0.009	0.000	0.000	0.000
75	A	76	THR	0	-0.038	-0.020	14.148	0.011	0.011	0.000	0.000	0.000
76	A	77	VAL	0	-0.023	-0.018	10.223	-0.051	-0.051	0.000	0.000	0.000
77	A	78	VAL	0	0.004	-0.006	12.433	0.066	0.066	0.000	0.000	0.000
78	A	79	ALA	0	0.028	0.024	12.566	-0.122	-0.122	0.000	0.000	0.000
79	A	80	LEU	0	-0.007	-0.018	12.544	0.079	0.079	0.000	0.000	0.000
80	A	81	ARG	1	0.934	0.968	15.785	0.195	0.195	0.000	0.000	0.000
81	A	82	PRO	-1	-0.842	-0.883	17.492	-0.255	-0.255	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )