FMO DATABASE

FMODB ID: 9GZ82

Calculation Name: 2ZUG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZUG

Chain ID: A

ChEMBL ID:

UniProt ID: Q91LD0

Base Structure: X-ray

Registration Date: 2023-06-19

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	-514551.942445
FMO2-HF: Nuclear repulsion	482558.116352
FMO2-HF: Total energy	-31993.826093
FMO2-MP2: Total energy	-32085.095723

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-6.632	-3.529	0.075	-1.501	-1.678	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.003

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	4	PHE	0	0.004	0.012	3.881	-0.446	1.100	-0.008	-0.778	-0.760	0.004
4	A	5	GLN	0	-0.018	-0.024	6.447	0.312	0.312	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.049	-0.019	9.698	0.109	0.109	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.834	-0.902	13.106	-0.521	-0.521	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.060	-0.024	16.265	0.069	0.069	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.752	-0.875	16.803	-0.453	-0.453	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.066	-0.035	14.405	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.017	-0.011	17.067	0.049	0.049	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.000	0.007	13.612	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.023	-0.028	15.772	0.076	0.076	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.073	0.034	16.187	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.910	-0.974	18.228	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.884	-0.909	19.795	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.014	-0.004	19.713	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.110	-0.067	21.254	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.877	0.920	19.236	0.275	0.275	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.015	-0.009	16.961	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.869	-0.932	19.081	-0.296	-0.296	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.921	-0.942	21.145	-0.282	-0.282	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.059	0.023	14.682	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.001	0.014	14.438	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.829	0.910	17.795	0.285	0.285	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.097	-0.056	16.652	0.010	0.010	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.012	0.004	11.565	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.860	-0.930	17.085	-0.456	-0.456	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.021	0.009	16.162	0.025	0.025	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.013	0.020	17.358	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.955	-0.976	19.964	-0.235	-0.235	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.045	-0.028	23.043	0.030	0.030	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.020	0.011	20.550	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.800	0.887	23.160	0.236	0.236	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.866	0.927	24.070	0.171	0.171	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.014	0.003	24.804	0.020	0.020	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.870	-0.925	26.450	-0.176	-0.176	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.059	-0.033	28.457	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.814	-0.898	25.179	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.804	-0.885	25.351	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.813	0.906	21.746	0.189	0.189	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.007	0.004	20.639	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.018	-0.015	19.896	0.030	0.030	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.016	-0.005	19.706	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.007	-0.005	16.996	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.044	-0.023	19.562	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.004	0.001	16.726	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.808	0.892	20.796	0.394	0.394	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.010	-0.017	22.241	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.043	-0.026	22.130	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.063	-0.016	19.427	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.028	-0.039	13.469	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.016	0.021	11.103	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.021	-0.025	10.394	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.002	0.010	7.118	0.230	0.230	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.009	-0.001	6.350	-0.947	-0.947	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.061	0.024	4.079	-0.667	-0.589	-0.001	-0.029	-0.049	0.000
57	A	58	GLY	0	0.008	0.009	3.116	-2.789	-1.650	0.085	-0.648	-0.575	-0.004
58	A	59	ILE	0	0.018	-0.009	4.005	1.495	1.730	0.000	-0.032	-0.203	0.000
59	A	60	GLU	-1	-0.854	-0.929	4.403	-1.704	-1.599	-0.001	-0.014	-0.091	0.000
60	A	61	GLU	-1	-0.886	-0.925	5.904	-1.282	-1.282	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.039	0.015	7.655	0.365	0.365	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.818	0.912	7.985	1.015	1.015	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.038	-0.019	10.262	0.175	0.175	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.050	-0.029	11.406	0.114	0.114	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.060	-0.034	13.711	0.087	0.087	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.022	-0.005	15.038	0.064	0.064	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.753	-0.838	15.169	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.044	-0.039	12.880	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.074	-0.065	13.185	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.012	0.020	11.419	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.913	-0.943	11.597	-0.538	-0.538	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.002	-0.004	9.295	0.024	0.024	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.059	-0.036	12.501	0.024	0.024	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.023	0.010	15.165	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	MET	0	0.011	0.010	17.267	0.036	0.036	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.004	-0.002	20.880	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.017	0.006	23.548	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.009	-0.009	27.105	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.017	-0.003	29.156	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.032	-0.007	25.223	0.002	0.002	0.000	0.000	0.000	0.000

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