FMO DATABASE

FMODB ID: 3QLJL

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	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	-513772.153292
FMO2-HF: Nuclear repulsion	481779.540614
FMO2-HF: Total energy	-31992.612678
FMO2-MP2: Total energy	-32084.012841

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.
-7.211	-3.428	0.026	-1.848	-1.959	0.004

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 : 0.017 / 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

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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	-0.017	-0.003	3.782	-1.028	1.394	-0.019	-1.288	-1.115	0.006
4	A	5	GLN	0	-0.010	-0.023	6.023	0.381	0.381	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.044	-0.008	9.277	0.114	0.114	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.859	-0.932	12.446	-0.483	-0.483	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.068	-0.028	15.526	0.053	0.053	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.813	-0.891	16.182	-0.451	-0.451	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.080	-0.056	14.273	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.020	-0.020	16.598	0.039	0.039	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.022	0.001	13.949	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.010	-0.027	15.697	0.069	0.069	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.064	0.023	16.143	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.981	-1.004	18.025	-0.186	-0.186	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.887	-0.912	19.403	-0.243	-0.243	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.036	-0.015	19.241	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.114	-0.071	21.033	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.907	0.940	19.325	0.312	0.312	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.030	0.004	17.038	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.951	-0.976	19.001	-0.316	-0.316	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.941	-0.973	20.999	-0.313	-0.313	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.034	0.021	14.831	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.002	0.004	14.766	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.940	0.976	18.013	0.308	0.308	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.111	-0.056	16.998	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.018	0.019	12.084	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.926	-0.961	17.339	-0.456	-0.456	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.074	0.027	16.175	0.028	0.028	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.023	-0.002	17.110	0.019	0.019	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.995	-0.994	19.671	-0.251	-0.251	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.045	-0.030	22.709	0.031	0.031	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.032	0.017	19.969	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.904	0.946	22.840	0.256	0.256	0.000	0.000	0.000	0.000
34	A	35	LYS	1	1.009	1.022	23.969	0.191	0.191	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.022	-0.015	24.712	0.020	0.020	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.936	-0.967	26.458	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.101	-0.060	27.908	0.013	0.013	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.838	-0.933	24.882	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.846	-0.919	25.152	-0.204	-0.204	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.788	0.918	21.263	0.183	0.183	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.008	0.005	20.428	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.015	0.000	19.741	0.031	0.031	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.027	-0.018	19.592	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.003	0.004	16.700	0.013	0.013	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.029	-0.024	19.417	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.019	-0.005	16.149	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.887	0.958	20.368	0.401	0.401	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.023	-0.009	21.642	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.082	-0.028	22.216	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.057	-0.027	19.009	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.021	0.019	13.197	0.015	0.015	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.013	0.006	10.847	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.014	-0.012	10.210	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.016	0.002	7.256	0.216	0.216	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.004	-0.022	6.308	-0.972	-0.972	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.015	0.008	4.573	-1.202	-1.200	-0.001	-0.024	0.024	0.000
57	A	58	GLY	0	0.042	0.022	3.101	-1.550	-1.026	0.038	-0.237	-0.324	0.000
58	A	59	ILE	0	0.025	-0.008	4.039	1.747	2.000	0.000	-0.036	-0.217	0.000
59	A	60	GLU	-1	-0.910	-0.958	3.758	-3.031	-2.449	0.008	-0.263	-0.327	-0.002
60	A	61	GLU	-1	-0.878	-0.923	5.867	-1.218	-1.218	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.045	0.020	7.683	0.401	0.401	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.869	1.016	7.556	1.218	1.218	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.047	-0.023	10.367	0.201	0.201	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.034	-0.019	11.780	0.129	0.129	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.117	-0.106	13.327	0.075	0.075	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.033	-0.011	15.025	0.070	0.070	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.703	-0.848	15.299	-0.326	-0.326	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.061	-0.053	13.269	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.061	-0.031	13.221	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.007	0.016	11.213	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.964	-0.987	11.640	-0.461	-0.461	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.017	0.000	9.285	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.005	-0.003	12.258	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.021	0.009	14.478	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	76	MET	0	0.031	0.023	16.752	0.027	0.027	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.011	-0.003	20.357	0.019	0.019	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.022	0.015	23.009	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.024	-0.019	26.344	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.002	-0.013	28.795	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.038	0.003	24.301	0.004	0.004	0.000	0.000	0.000	0.000

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