FMO DATABASE

FMODB ID: LJ8R9

Calculation Name: 3ZQM-A-Xray372

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: 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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-264893.800272
FMO2-HF: Nuclear repulsion	242438.266334
FMO2-HF: Total energy	-22455.533938
FMO2-MP2: Total energy	-22521.81172

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:62:ILE)

Summations of interaction energy for fragment #1(A:62:ILE)

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.
-7.277	-3.596	0.485	-1.691	-2.473	-0.011

Interaction energy analysis for fragmet #1(A:62:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.016

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	64	GLU	-1	-0.849	-0.938	2.697	-8.461	-4.899	0.486	-1.685	-2.362	-0.011
4	A	65	LYS	1	0.906	0.954	4.844	0.917	1.036	-0.001	-0.006	-0.111	0.000
5	A	66	LYS	1	0.818	0.895	5.880	-1.055	-1.055	0.000	0.000	0.000	0.000
6	A	67	ILE	0	0.002	0.000	7.903	-0.234	-0.234	0.000	0.000	0.000	0.000
7	A	68	LEU	0	-0.062	-0.023	9.401	0.137	0.137	0.000	0.000	0.000	0.000
8	A	69	GLN	0	0.040	0.014	11.863	-0.124	-0.124	0.000	0.000	0.000	0.000
9	A	70	ALA	0	0.029	0.007	15.001	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	71	ASN	0	0.029	-0.004	17.604	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	72	GLU	-1	-0.720	-0.812	10.635	1.073	1.073	0.000	0.000	0.000	0.000
12	A	73	VAL	0	-0.003	0.007	14.241	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	74	LEU	0	0.005	0.004	15.636	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	75	GLU	-1	-0.882	-0.941	14.701	0.568	0.568	0.000	0.000	0.000	0.000
15	A	76	HIS	0	-0.036	-0.038	10.387	0.027	0.027	0.000	0.000	0.000	0.000
16	A	77	LEU	0	-0.029	-0.011	14.863	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	78	THR	0	-0.005	-0.017	18.093	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	79	ARG	1	0.855	0.919	13.640	-0.345	-0.345	0.000	0.000	0.000	0.000
19	A	80	ILE	0	0.008	0.011	15.384	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	81	ALA	0	-0.010	-0.011	18.641	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.053	-0.027	21.044	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	83	GLY	0	-0.056	-0.025	21.674	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	84	GLN	0	-0.040	-0.027	17.462	0.024	0.024	0.000	0.000	0.000	0.000
24	A	85	GLU	-1	-0.831	-0.885	13.654	0.228	0.228	0.000	0.000	0.000	0.000
25	A	86	LYS	1	0.823	0.887	15.603	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.903	-0.949	15.458	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	88	GLN	0	-0.021	-0.011	13.953	0.007	0.007	0.000	0.000	0.000	0.000
28	A	89	VAL	0	0.010	0.003	17.195	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	90	LEU	0	-0.008	-0.008	20.649	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	91	MET	0	-0.003	0.002	23.120	0.017	0.017	0.000	0.000	0.000	0.000
31	A	92	GLY	0	0.036	0.014	25.841	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	93	ILE	0	-0.020	-0.022	27.249	0.006	0.006	0.000	0.000	0.000	0.000
33	A	94	GLY	0	0.003	0.005	30.187	0.006	0.006	0.000	0.000	0.000	0.000
34	A	95	LYS	1	0.912	0.926	33.160	0.061	0.061	0.000	0.000	0.000	0.000
35	A	96	GLY	0	0.037	0.025	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	97	ALA	0	-0.010	0.024	29.533	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.890	-0.953	25.725	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.028	-0.009	22.499	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.946	0.986	15.829	0.341	0.341	0.000	0.000	0.000	0.000
40	A	101	THR	0	-0.010	-0.014	19.818	0.009	0.009	0.000	0.000	0.000	0.000
41	A	102	HIS	0	0.011	0.002	13.518	0.010	0.010	0.000	0.000	0.000	0.000
42	A	103	VAL	0	0.001	0.009	18.911	0.015	0.015	0.000	0.000	0.000	0.000
43	A	104	GLU	-1	-0.850	-0.920	19.844	0.013	0.013	0.000	0.000	0.000	0.000
44	A	105	VAL	0	0.014	0.032	17.818	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.003	-0.022	20.828	0.017	0.017	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.054	0.003	23.987	0.009	0.009	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.974	0.996	25.814	0.034	0.034	0.000	0.000	0.000	0.000
48	A	109	ASP	-1	-0.839	-0.894	20.909	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.895	0.945	22.069	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	111	ILE	0	-0.003	0.000	23.556	0.014	0.014	0.000	0.000	0.000	0.000
51	A	112	LYS	1	0.833	0.920	22.994	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	113	ALA	0	0.035	0.009	20.583	0.006	0.006	0.000	0.000	0.000	0.000
53	A	114	LEU	0	0.016	-0.001	22.193	0.015	0.015	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.856	-0.917	25.388	0.033	0.033	0.000	0.000	0.000	0.000
55	A	116	LEU	0	-0.064	-0.045	20.809	0.001	0.001	0.000	0.000	0.000	0.000
56	A	117	LEU	0	0.021	0.013	20.925	0.008	0.008	0.000	0.000	0.000	0.000
57	A	118	GLY	0	-0.016	0.000	24.414	0.006	0.006	0.000	0.000	0.000	0.000
58	A	119	LYS	1	0.841	0.925	26.409	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	120	ALA	0	-0.050	0.003	23.945	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:ILE)