FMO DATABASE

FMODB ID: 98G72

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:

Apendix: None

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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-726588.296855
FMO2-HF: Nuclear repulsion	687248.425897
FMO2-HF: Total energy	-39339.870958
FMO2-MP2: Total energy	-39453.81272

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.
-1.504	0.038	-0.009	-0.704	-0.829	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 : -0.023 / 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

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	-0.880	-0.938	3.696	-3.982	-2.440	-0.009	-0.704	-0.829	0.002
4	A	5	ALA	0	0.050	0.032	5.682	0.447	0.447	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.014	-0.007	9.387	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.791	0.896	7.391	1.686	1.686	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.002	0.004	13.550	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.050	-0.027	12.997	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.849	-0.895	18.672	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.969	0.977	22.104	0.152	0.152	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.018	0.025	23.719	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.037	-0.024	26.419	0.018	0.018	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.017	-0.006	29.947	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.043	0.001	32.190	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.014	-0.017	35.765	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.014	0.006	37.897	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.040	0.033	41.092	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.006	-0.022	43.804	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.030	-0.011	44.362	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.027	-0.009	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.781	-0.874	37.380	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.044	-0.019	35.682	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.023	-0.022	31.363	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.016	-0.015	28.376	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.818	0.882	25.610	0.227	0.227	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.001	-0.003	20.186	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.759	0.872	18.160	0.327	0.327	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.031	-0.034	15.388	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.046	0.033	11.277	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.020	-0.005	9.039	0.121	0.121	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.862	0.928	5.266	2.130	2.130	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.017	-0.022	6.895	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.800	-0.869	9.094	-1.348	-1.348	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.051	-0.002	11.982	0.122	0.122	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.865	-0.928	14.045	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.044	0.014	17.427	0.023	0.023	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.817	-0.877	20.269	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.052	-0.018	23.262	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.070	-0.058	23.816	0.020	0.020	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.866	0.924	29.004	0.067	0.067	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.015	-0.015	32.693	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.020	0.018	30.947	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.002	0.004	30.985	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.824	0.895	25.631	0.082	0.082	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.015	-0.008	29.340	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.861	-0.918	29.116	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.820	0.908	24.972	0.174	0.174	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.006	0.006	32.141	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.872	-0.947	35.486	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.782	0.880	37.963	0.073	0.073	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.027	-0.008	32.802	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.030	0.016	30.648	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.009	-0.010	23.704	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.068	-0.055	25.690	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.050	0.024	17.348	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.048	-0.007	23.606	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.729	-0.854	22.030	-0.295	-0.295	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.902	-0.947	17.854	-0.450	-0.450	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.032	-0.014	15.007	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.030	-0.023	17.821	0.009	0.009	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.770	-0.874	22.249	-0.180	-0.180	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.021	-0.003	26.057	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.016	-0.011	28.723	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.016	-0.014	32.420	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.801	0.866	35.369	0.094	0.094	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.824	-0.898	38.449	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.078	-0.016	38.729	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.041	-0.014	41.527	0.006	0.006	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.026	-0.001	42.724	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.898	-0.948	42.550	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.803	-0.865	38.531	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.021	0.001	38.045	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.023	-0.017	35.457	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.002	0.010	32.476	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.033	-0.016	29.326	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	MET	0	0.000	0.008	23.892	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.004	0.007	21.856	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.790	0.875	19.456	0.128	0.128	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.004	0.019	16.356	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.012	-0.003	15.310	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.029	-0.011	9.266	0.117	0.117	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.006	-0.010	7.478	0.057	0.057	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.010	-0.002	7.232	0.215	0.215	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.020	-0.009	9.154	0.041	0.041	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.846	-0.923	12.729	-0.187	-0.187	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.024	-0.003	15.566	0.043	0.043	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.032	0.018	17.396	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.057	-0.035	20.831	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.005	-0.007	23.624	0.008	0.008	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.013	0.012	27.369	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.015	0.000	30.649	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.024	0.028	34.048	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.016	-0.009	36.327	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.014	0.007	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLN	0	-0.013	-0.004	42.553	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.005	-0.014	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.975	1.006	48.703	0.043	0.043	0.000	0.000	0.000	0.000

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