FMO DATABASE

FMODB ID: 8281Y

Calculation Name: 3ZQM-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZQM

Chain ID: A

ChEMBL ID:

UniProt ID: P68928

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-266967.895118
FMO2-HF: Nuclear repulsion	244361.5739
FMO2-HF: Total energy	-22606.321218
FMO2-MP2: Total energy	-22673.049045

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:61:ACE )

Summations of interaction energy for fragment #1(A:61: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.
0.418	1.52	-0.004	-0.515	-0.583	-0.002

Interaction energy analysis for fragmet #1(A:61:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.011

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	63	ASN	0	-0.012	0.011	3.875	0.863	1.965	-0.004	-0.515	-0.583	-0.002
4	A	64	GLU	-1	-0.846	-0.943	6.129	-0.945	-0.945	0.000	0.000	0.000	0.000
5	A	65	LYS	1	0.909	0.952	9.605	0.313	0.313	0.000	0.000	0.000	0.000
6	A	66	LYS	1	0.814	0.898	7.211	0.527	0.527	0.000	0.000	0.000	0.000
7	A	67	ILE	0	0.002	-0.001	10.204	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	68	LEU	0	-0.062	-0.019	11.547	0.021	0.021	0.000	0.000	0.000	0.000
9	A	69	GLN	0	0.047	0.017	13.935	0.024	0.024	0.000	0.000	0.000	0.000
10	A	70	ALA	0	0.028	0.007	16.326	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	71	ASN	0	0.051	0.000	18.201	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	72	GLU	-1	-0.737	-0.830	11.052	-0.259	-0.259	0.000	0.000	0.000	0.000
13	A	73	VAL	0	-0.010	-0.001	15.280	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	74	LEU	0	0.015	0.009	17.535	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	75	GLU	-1	-0.902	-0.956	14.428	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	76	HIS	0	-0.037	-0.031	11.253	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	77	LEU	0	-0.020	-0.006	16.028	0.003	0.003	0.000	0.000	0.000	0.000
18	A	78	THR	0	0.009	0.002	19.184	0.016	0.016	0.000	0.000	0.000	0.000
19	A	79	ARG	1	0.850	0.915	13.801	0.217	0.217	0.000	0.000	0.000	0.000
20	A	80	ILE	0	0.007	0.009	17.973	0.011	0.011	0.000	0.000	0.000	0.000
21	A	81	ALA	0	-0.009	-0.005	20.175	0.014	0.014	0.000	0.000	0.000	0.000
22	A	82	LEU	0	-0.062	-0.033	20.545	0.011	0.011	0.000	0.000	0.000	0.000
23	A	83	GLY	0	-0.042	-0.019	22.536	0.008	0.008	0.000	0.000	0.000	0.000
24	A	84	GLN	0	-0.043	-0.023	17.526	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	85	GLU	-1	-0.842	-0.890	14.909	-0.300	-0.300	0.000	0.000	0.000	0.000
26	A	86	LYS	1	0.904	0.937	17.502	0.145	0.145	0.000	0.000	0.000	0.000
27	A	87	GLU	-1	-0.917	-0.947	18.196	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	88	GLN	0	-0.034	-0.019	18.601	0.028	0.028	0.000	0.000	0.000	0.000
29	A	89	VAL	0	0.010	0.006	20.884	0.000	0.000	0.000	0.000	0.000	0.000
30	A	90	LEU	0	-0.002	-0.009	24.597	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	91	MET	0	-0.006	-0.001	27.356	0.005	0.005	0.000	0.000	0.000	0.000
32	A	92	GLY	0	0.030	0.013	29.673	0.001	0.001	0.000	0.000	0.000	0.000
33	A	93	ILE	0	-0.016	-0.020	31.085	0.002	0.002	0.000	0.000	0.000	0.000
34	A	94	GLY	0	0.002	0.002	34.027	0.005	0.005	0.000	0.000	0.000	0.000
35	A	95	LYS	1	0.907	0.922	37.379	0.037	0.037	0.000	0.000	0.000	0.000
36	A	96	GLY	0	0.040	0.027	37.349	0.001	0.001	0.000	0.000	0.000	0.000
37	A	97	ALA	0	-0.001	0.029	33.808	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	98	GLU	-1	-0.905	-0.958	30.052	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	99	THR	0	-0.032	-0.009	26.496	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	100	LYS	1	0.956	0.988	20.941	0.172	0.172	0.000	0.000	0.000	0.000
41	A	101	THR	0	-0.008	-0.012	23.153	0.006	0.006	0.000	0.000	0.000	0.000
42	A	102	HIS	0	0.017	0.006	16.987	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	103	VAL	0	-0.017	0.000	21.796	0.018	0.018	0.000	0.000	0.000	0.000
44	A	104	GLU	-1	-0.942	-0.980	22.266	-0.104	-0.104	0.000	0.000	0.000	0.000
45	A	105	VAL	0	0.038	0.036	20.307	0.003	0.003	0.000	0.000	0.000	0.000
46	A	106	SER	0	0.038	0.022	23.370	0.017	0.017	0.000	0.000	0.000	0.000
47	A	107	ALA	0	0.056	0.001	26.650	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	108	LYS	1	0.961	0.987	29.137	0.093	0.093	0.000	0.000	0.000	0.000
49	A	109	ASP	-1	-0.848	-0.920	24.128	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	110	ARG	1	0.891	0.942	24.157	0.092	0.092	0.000	0.000	0.000	0.000
51	A	111	ILE	0	-0.008	-0.007	25.854	0.002	0.002	0.000	0.000	0.000	0.000
52	A	112	LYS	1	0.957	0.997	26.030	0.108	0.108	0.000	0.000	0.000	0.000
53	A	113	ALA	0	0.022	0.004	22.727	0.001	0.001	0.000	0.000	0.000	0.000
54	A	114	LEU	0	0.000	-0.011	24.587	0.004	0.004	0.000	0.000	0.000	0.000
55	A	115	GLU	-1	-0.963	-0.977	27.165	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	116	LEU	0	-0.104	-0.065	23.920	0.004	0.004	0.000	0.000	0.000	0.000
57	A	117	LEU	0	0.005	0.005	21.981	0.002	0.002	0.000	0.000	0.000	0.000
58	A	118	GLY	0	-0.026	-0.002	25.875	0.007	0.007	0.000	0.000	0.000	0.000
59	A	119	LYS	1	0.827	0.910	28.766	0.079	0.079	0.000	0.000	0.000	0.000
60	A	120	ALA	-1	-0.942	-0.945	25.537	-0.060	-0.060	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:61:ACE )