FMO DATABASE

FMODB ID: LNJG9

Calculation Name: 1G1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-728280.042054
FMO2-HF: Nuclear repulsion	688940.568741
FMO2-HF: Total energy	-39339.473313
FMO2-MP2: Total energy	-39453.449124

3D Structure Molmil

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.
-1.243	0.333	-0.02	-0.679	-0.877	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 : -0.033 / q_NPA : -0.026

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	-0.895	-0.942	3.817	-4.362	-2.786	-0.020	-0.679	-0.877	0.002
4	A	5	ALA	0	0.028	0.017	5.767	0.481	0.481	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.012	-0.011	9.434	-0.172	-0.172	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.815	0.908	7.545	1.669	1.669	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.004	0.002	13.680	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.056	-0.034	13.278	0.009	0.009	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.889	-0.920	18.510	-0.241	-0.241	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.967	0.970	22.031	0.154	0.154	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.001	0.023	23.709	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.016	-0.015	26.496	0.016	0.016	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.002	-0.006	30.022	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.034	0.008	32.143	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.015	-0.007	35.829	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.009	-0.001	37.834	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.042	0.029	40.927	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.000	-0.026	43.639	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.050	-0.026	44.310	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.027	-0.004	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.787	-0.889	37.411	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.062	-0.034	35.476	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.023	-0.010	31.857	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.018	-0.015	28.420	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.848	0.906	25.665	0.203	0.203	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.003	0.009	20.383	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.810	0.891	18.375	0.320	0.320	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.028	-0.035	15.136	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.039	0.035	11.346	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.021	-0.004	9.462	0.095	0.095	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.981	1.027	5.019	2.222	2.222	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.014	-0.049	6.666	-0.307	-0.307	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.846	-0.905	8.849	-0.924	-0.924	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.064	-0.024	12.333	0.114	0.114	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.906	-0.941	14.213	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.084	-0.007	17.448	0.017	0.017	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.813	-0.874	20.444	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.049	-0.007	23.165	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.094	-0.070	23.498	0.019	0.019	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.870	0.945	29.036	0.042	0.042	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.017	-0.017	32.615	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.007	0.005	30.528	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.004	0.010	30.588	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.870	0.939	25.186	0.031	0.031	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.019	-0.020	28.914	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.903	-0.937	28.758	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.831	0.900	24.665	0.116	0.116	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.003	0.011	31.654	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.876	-0.953	34.846	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.754	0.875	37.323	0.051	0.051	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.004	0.002	32.638	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.008	0.009	30.467	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.044	0.000	23.418	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.072	-0.049	25.571	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.045	0.018	17.715	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.053	-0.006	23.845	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.755	-0.867	22.445	-0.276	-0.276	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.877	-0.943	17.895	-0.388	-0.388	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.032	-0.012	15.432	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.030	-0.015	18.283	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.787	-0.902	22.759	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.011	0.003	26.474	0.007	0.007	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.012	-0.007	29.046	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.031	-0.024	32.693	0.006	0.006	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.891	0.945	35.601	0.071	0.071	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.847	-0.927	38.745	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.080	-0.026	38.678	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.061	0.018	41.533	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.030	0.013	42.768	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.913	-0.966	42.848	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.823	-0.906	38.568	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.020	0.006	37.984	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.023	-0.019	35.256	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.016	0.019	32.308	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.038	-0.031	28.958	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	MET	0	0.018	0.008	23.576	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.001	0.007	21.868	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.832	0.886	19.441	0.042	0.042	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.014	0.010	16.304	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.025	0.000	15.143	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.061	0.008	9.301	0.150	0.150	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.006	-0.017	6.977	0.047	0.047	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.014	-0.002	6.974	0.176	0.176	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.013	-0.008	8.840	0.018	0.018	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.839	-0.909	12.370	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.032	-0.009	15.628	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.004	-0.003	17.413	0.008	0.008	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.009	-0.001	20.904	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.016	-0.021	23.511	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.017	0.021	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.003	0.008	30.540	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.018	0.015	33.962	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.044	-0.028	36.193	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.025	0.012	39.850	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLN	0	-0.015	-0.004	42.399	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.014	-0.016	45.776	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	LYS	1	1.003	1.015	48.845	0.032	0.032	0.000	0.000	0.000	0.000

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