FMO DATABASE

FMODB ID: M3L6Z

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	OptAll
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	-487952.987425
FMO2-HF: Nuclear repulsion	458761.087641
FMO2-HF: Total energy	-29191.899785
FMO2-MP2: Total energy	-29279.547754

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.
-5.515	-0.353	3.084	-2.399	-5.849	-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 : -0.016 / q_NPA : -0.022

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	-0.821	-0.907	2.746	-4.618	-2.157	0.506	-1.246	-1.722	-0.009
4	A	6	VAL	0	0.011	0.001	4.918	0.397	0.453	-0.001	-0.007	-0.048	0.000
5	A	7	ASP	-1	-0.801	-0.873	8.482	-0.437	-0.437	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.019	0.005	11.451	0.067	0.067	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.770	0.848	14.115	0.440	0.440	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.006	-0.003	16.528	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.005	0.031	16.045	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.038	-0.061	19.810	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.001	-0.026	20.030	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.007	0.001	19.896	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.790	-0.857	19.816	-0.131	-0.131	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.016	0.005	15.979	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.048	-0.031	15.359	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.014	0.005	16.694	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.850	-0.932	12.697	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.034	-0.029	11.631	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.869	-0.917	12.518	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.002	-0.002	14.075	0.016	0.016	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.010	-0.009	9.095	0.018	0.018	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.039	-0.033	9.494	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.855	-0.918	10.932	0.016	0.016	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.835	-0.901	11.001	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.030	-0.020	6.819	0.091	0.091	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.873	0.929	8.620	0.120	0.120	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.035	-0.006	11.088	0.048	0.048	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.059	-0.022	7.509	0.045	0.045	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.004	0.001	9.958	0.135	0.135	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.055	-0.024	4.337	-0.066	0.086	-0.001	-0.012	-0.139	0.000
31	A	33	SER	0	0.037	0.018	6.259	-0.141	-0.141	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.055	-0.038	2.430	-0.758	-0.343	1.330	-0.349	-1.397	-0.001
33	A	35	LEU	0	0.007	0.014	3.447	-0.921	-0.127	0.068	-0.339	-0.523	-0.002
34	A	36	ARG	1	0.741	0.851	2.582	0.508	1.677	1.184	-0.429	-1.923	0.001
35	A	37	LEU	0	0.062	0.027	4.591	-0.026	-0.009	-0.001	-0.005	-0.011	0.000
36	A	38	LEU	0	0.009	0.016	8.266	0.115	0.115	0.000	0.000	0.000	0.000
37	A	39	HIS	0	0.047	0.032	10.155	0.067	0.067	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.004	0.010	13.394	0.057	0.057	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.919	0.967	15.447	0.312	0.312	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.043	0.020	18.344	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.030	0.006	21.762	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.003	0.011	19.952	0.009	0.009	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.004	-0.007	19.957	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.032	0.023	16.734	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.844	0.914	15.195	0.274	0.274	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.038	-0.027	16.439	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.027	0.010	19.271	0.007	0.007	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.041	0.020	12.635	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.844	0.902	13.384	0.318	0.318	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.862	-0.914	16.163	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.008	-0.008	16.608	0.017	0.017	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.014	-0.001	11.564	0.015	0.015	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.869	0.930	15.331	0.167	0.167	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.890	0.957	18.296	0.125	0.125	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.800	-0.880	15.271	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.924	0.960	16.537	0.064	0.064	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.742	0.836	13.176	0.119	0.119	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.004	0.009	11.833	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.954	-0.986	11.825	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.031	-0.021	11.676	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.005	-0.005	9.962	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.005	0.014	9.956	0.049	0.049	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.795	-0.870	10.101	-0.369	-0.369	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.049	0.042	8.298	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.043	0.025	8.796	0.090	0.090	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.050	-0.039	12.005	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.022	0.007	13.290	0.028	0.028	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.882	-0.930	6.769	-0.968	-0.968	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.060	0.026	9.070	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.047	-0.014	11.830	0.080	0.080	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.037	-0.004	12.299	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.071	-0.045	13.788	0.035	0.035	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.005	0.001	7.179	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.039	-0.026	9.791	0.078	0.078	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.007	-0.004	4.057	-0.219	-0.121	-0.001	-0.012	-0.086	0.000
76	A	78	VAL	0	0.005	-0.013	5.779	0.133	0.133	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.026	0.029	6.291	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.017	-0.017	6.708	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.891	0.952	9.619	0.085	0.085	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.023	0.027	12.342	0.007	0.007	0.000	0.000	0.000	0.000

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