FMO DATABASE

FMODB ID: 3JQZL

Calculation Name: 1G1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G1C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-728632.714647
FMO2-HF: Nuclear repulsion	689293.886054
FMO2-HF: Total energy	-39338.828593
FMO2-MP2: Total energy	-39452.859601

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:SER)

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

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.
-4.775	-2.937	-0.02	-0.709	-1.109	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.020

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

Sort

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	GLU	-1	-0.958	-0.987	3.692	-5.385	-3.692	-0.019	-0.696	-0.978	0.002
4	A	5	ALA	0	0.027	0.021	5.848	0.546	0.546	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.015	0.012	9.516	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.840	0.918	8.228	1.431	1.431	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.011	0.009	13.731	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.057	-0.033	13.384	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.908	-0.939	18.539	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.961	0.965	22.067	0.170	0.170	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.001	0.024	23.756	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.015	-0.017	26.552	0.014	0.014	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.004	-0.013	30.073	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.014	0.018	32.033	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.003	-0.002	35.887	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.010	0.001	38.000	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.023	0.020	40.989	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.004	-0.028	43.705	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.042	-0.020	44.383	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.014	-0.001	41.679	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.807	-0.865	37.485	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.070	-0.036	35.515	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.030	-0.018	31.928	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.028	-0.018	28.448	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.926	0.961	25.746	0.159	0.159	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.008	0.012	20.226	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.838	0.930	18.393	0.257	0.257	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.021	-0.036	15.149	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.043	0.040	11.577	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.016	-0.011	9.524	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	LYS	1	1.010	1.045	4.681	0.039	0.184	-0.001	-0.013	-0.131	0.000
32	A	33	PRO	0	-0.047	-0.066	6.666	-0.544	-0.544	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.826	-0.893	8.994	-0.664	-0.664	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.086	-0.039	12.371	0.047	0.047	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.897	-0.937	14.213	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.073	-0.004	17.239	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.855	-0.892	20.444	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.032	-0.009	23.099	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.092	-0.068	23.509	0.017	0.017	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.939	0.981	29.067	0.079	0.079	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.001	-0.013	32.702	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.001	0.001	30.554	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.011	0.013	30.611	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.940	0.975	24.513	0.124	0.124	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.010	-0.012	28.769	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.974	-0.979	28.437	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.850	0.917	24.644	0.126	0.126	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.008	0.016	31.406	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.876	-0.953	34.751	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.769	0.877	37.269	0.067	0.067	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.015	-0.008	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.011	0.007	30.334	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.051	0.008	23.174	0.007	0.007	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.040	-0.034	25.735	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.059	0.024	18.110	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.068	-0.013	23.817	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.852	-0.938	22.309	-0.193	-0.193	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.867	-0.936	17.640	-0.224	-0.224	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.034	-0.007	15.358	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.034	-0.026	18.328	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.818	-0.931	22.825	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.015	-0.004	26.540	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.010	-0.005	29.119	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.046	-0.033	32.765	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.984	0.968	35.677	0.071	0.071	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.907	-0.951	38.819	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.088	-0.032	38.839	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.056	0.010	41.608	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.014	0.002	42.847	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.920	-0.974	42.816	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.888	-0.923	38.651	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.003	0.012	38.064	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.030	-0.024	35.405	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.004	0.013	32.382	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.020	-0.011	28.886	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.010	-0.013	23.421	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.013	0.013	21.819	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.923	0.948	19.615	0.192	0.192	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.030	0.005	16.321	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.027	0.000	15.130	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.063	0.016	9.358	0.089	0.089	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.010	-0.017	6.278	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.021	-0.007	6.863	0.023	0.023	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.021	-0.010	8.872	0.089	0.089	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.899	-0.957	12.394	-0.269	-0.269	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.044	-0.011	15.648	0.033	0.033	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.004	-0.013	17.490	0.018	0.018	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.026	0.003	20.979	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.013	-0.006	23.577	0.014	0.014	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.018	0.024	27.355	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.003	0.006	30.604	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.018	0.012	34.030	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.054	-0.028	36.263	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.021	0.009	39.918	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	GLN	0	-0.012	-0.006	42.469	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.012	-0.015	45.843	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.988	1.009	48.913	0.042	0.042	0.000	0.000	0.000	0.000

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