FMO DATABASE

FMODB ID: LJVM9

Calculation Name: 2ZQE-A-Xray372

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: 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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-486529.762415
FMO2-HF: Nuclear repulsion	457338.243406
FMO2-HF: Total energy	-29191.519008
FMO2-MP2: Total energy	-29279.230451

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-5.99	-0.441	2.791	-2.522	-5.817	-0.011

Interaction energy analysis for fragmet #1(A:3:VAL)

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 : -0.015

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	5	GLU	-1	-0.835	-0.921	2.695	-5.055	-2.697	0.603	-1.195	-1.766	-0.007
4	A	6	VAL	0	0.001	0.001	4.931	0.429	0.499	-0.001	-0.008	-0.060	0.000
5	A	7	ASP	-1	-0.808	-0.889	8.406	-0.539	-0.539	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.022	0.001	11.189	0.087	0.087	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.780	0.868	13.681	0.514	0.514	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.015	-0.007	15.961	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.011	0.034	15.877	0.022	0.022	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.025	-0.032	19.477	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.019	-0.014	19.932	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.012	-0.004	19.839	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.819	-0.895	19.770	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.015	0.004	15.882	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.038	-0.034	15.553	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.002	0.014	16.978	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.864	-0.939	12.909	-0.250	-0.250	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.041	-0.027	11.858	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.886	-0.928	12.800	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.006	0.000	14.798	0.014	0.014	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.005	-0.005	9.277	0.016	0.016	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.070	-0.043	9.790	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.900	-0.942	11.373	0.009	0.009	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.898	-0.943	11.637	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.043	-0.022	7.199	0.084	0.084	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.854	0.891	9.027	0.104	0.104	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.044	-0.001	11.575	0.048	0.048	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.054	-0.022	8.146	0.046	0.046	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.008	0.002	10.886	0.108	0.108	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.058	-0.027	5.047	0.108	0.108	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.041	0.015	6.116	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.041	-0.025	2.656	-0.880	-0.215	0.658	-0.235	-1.089	0.000
33	A	35	LEU	0	-0.016	0.002	3.213	-1.355	-0.243	0.147	-0.566	-0.693	-0.005
34	A	36	ARG	1	0.785	0.892	2.540	0.902	2.110	1.385	-0.497	-2.095	0.001
35	A	37	LEU	0	0.038	0.017	4.261	-0.018	0.018	0.000	-0.009	-0.026	0.000
36	A	38	LEU	0	0.011	0.015	7.917	0.103	0.103	0.000	0.000	0.000	0.000
37	A	39	HIS	0	0.051	0.039	9.716	0.069	0.069	0.000	0.000	0.000	0.000
38	A	40	GLY	0	-0.015	-0.006	13.090	0.064	0.064	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.947	0.965	15.105	0.366	0.366	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.025	0.014	18.007	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.048	0.012	21.396	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.001	0.010	19.557	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.011	-0.007	20.001	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.025	0.016	16.241	0.003	0.003	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.811	0.896	15.143	0.310	0.310	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.055	-0.034	16.448	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.026	0.011	19.243	0.008	0.008	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.060	0.026	12.523	0.010	0.010	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.912	0.960	14.301	0.315	0.315	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.879	-0.933	16.113	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.005	-0.007	16.763	0.018	0.018	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.001	-0.006	11.689	0.013	0.013	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.862	0.935	15.549	0.206	0.206	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.910	0.964	18.232	0.138	0.138	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.795	-0.861	15.629	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.965	0.967	16.636	0.069	0.069	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.719	0.825	13.337	0.146	0.146	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.022	-0.007	11.792	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-1.001	-0.991	12.065	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.025	-0.017	11.677	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.020	0.000	9.964	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.018	-0.007	9.886	0.060	0.060	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.781	-0.854	9.820	-0.442	-0.442	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.035	0.018	8.123	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.049	0.032	8.851	0.097	0.097	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.014	-0.032	11.960	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.008	-0.002	13.155	0.016	0.016	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.890	-0.935	7.337	-0.916	-0.916	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.031	0.004	8.588	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.045	-0.013	11.138	0.085	0.085	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.035	0.001	12.072	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.068	-0.036	13.590	0.037	0.037	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.008	0.006	6.871	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.033	-0.018	9.410	0.088	0.088	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.026	-0.019	4.053	-0.257	-0.157	-0.001	-0.012	-0.088	0.000
76	A	78	VAL	0	0.007	-0.005	5.901	0.152	0.152	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.031	0.027	6.133	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.004	-0.009	6.754	0.020	0.020	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.963	0.985	9.689	0.091	0.091	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.053	0.056	12.454	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)