FMO DATABASE

FMODB ID: L7L99

Calculation Name: 1QGT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QGT

Chain ID: C

ChEMBL ID:

UniProt ID: Q67855

Base Structure: X-ray

Registration Date: 2023-09-26

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	142
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1243488.204776
FMO2-HF: Nuclear repulsion	1186808.553326
FMO2-HF: Total energy	-56679.65145
FMO2-MP2: Total energy	-56844.262397

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
1.171	4.15	0.404	-1.227	-2.154	0.003

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	C	3	ILE	0	-0.056	-0.033	2.617	0.182	3.065	0.405	-1.223	-2.064	0.003
4	C	4	ASP	-1	-0.763	-0.875	5.275	-0.902	-0.806	-0.001	-0.004	-0.090	0.000
5	C	5	PRO	0	-0.026	-0.017	9.086	0.301	0.301	0.000	0.000	0.000	0.000
6	C	6	TYR	0	-0.006	-0.019	10.759	0.222	0.222	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.988	1.002	8.414	0.799	0.799	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.945	-0.979	11.851	0.125	0.125	0.000	0.000	0.000	0.000
9	C	9	PHE	0	-0.057	-0.030	13.561	0.057	0.057	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.018	0.007	16.183	-0.001	-0.001	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.011	-0.003	16.182	0.007	0.007	0.000	0.000	0.000	0.000
12	C	12	THR	0	0.035	0.005	13.593	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.007	-0.017	12.665	0.088	0.088	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.956	-0.960	15.281	-0.574	-0.574	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.011	0.020	17.241	0.071	0.071	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.001	-0.015	17.394	0.058	0.058	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.089	-0.049	19.329	0.027	0.027	0.000	0.000	0.000	0.000
18	C	18	PHE	0	-0.010	0.012	21.115	0.036	0.036	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.015	0.008	23.837	0.041	0.041	0.000	0.000	0.000	0.000
20	C	20	PRO	0	0.023	0.020	24.767	-0.032	-0.032	0.000	0.000	0.000	0.000
21	C	21	SER	0	0.018	-0.012	24.336	0.010	0.010	0.000	0.000	0.000	0.000
22	C	22	ASP	-1	-0.877	-0.947	25.866	-0.269	-0.269	0.000	0.000	0.000	0.000
23	C	23	PHE	0	-0.016	-0.001	26.505	0.015	0.015	0.000	0.000	0.000	0.000
24	C	24	PHE	0	-0.019	0.003	23.230	0.011	0.011	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.043	0.028	27.168	-0.006	-0.006	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.016	-0.050	27.525	-0.026	-0.026	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.032	-0.007	23.848	0.006	0.006	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.802	0.877	26.547	0.161	0.161	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.718	-0.827	29.550	-0.181	-0.181	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.038	0.006	24.952	0.013	0.013	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.004	0.005	23.863	0.012	0.012	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.787	-0.857	27.270	-0.123	-0.123	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.033	-0.036	28.932	0.014	0.014	0.000	0.000	0.000	0.000
34	C	34	ALA	0	-0.016	-0.013	25.966	0.012	0.012	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.022	-0.029	27.919	0.017	0.017	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.044	-0.012	30.383	0.011	0.011	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.044	-0.020	30.634	0.008	0.008	0.000	0.000	0.000	0.000
38	C	38	TYR	0	-0.020	-0.033	26.996	0.008	0.008	0.000	0.000	0.000	0.000
39	C	39	ARG	1	0.803	0.892	28.201	0.056	0.056	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.808	-0.899	28.540	-0.027	-0.027	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.017	0.010	27.369	0.011	0.011	0.000	0.000	0.000	0.000
42	C	42	LEU	0	-0.068	-0.045	22.941	0.001	0.001	0.000	0.000	0.000	0.000
43	C	43	GLU	-1	-0.853	-0.916	24.277	-0.039	-0.039	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.048	-0.020	26.762	0.007	0.007	0.000	0.000	0.000	0.000
45	C	45	PRO	0	-0.006	0.002	25.240	0.003	0.003	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.845	-0.912	24.197	0.073	0.073	0.000	0.000	0.000	0.000
47	C	47	HIS	0	-0.027	-0.010	19.223	0.002	0.002	0.000	0.000	0.000	0.000
48	C	48	CYS	0	-0.008	0.007	22.030	0.011	0.011	0.000	0.000	0.000	0.000
49	C	49	SER	0	0.017	0.003	21.877	-0.018	-0.018	0.000	0.000	0.000	0.000
50	C	50	PRO	0	0.033	0.028	16.575	-0.013	-0.013	0.000	0.000	0.000	0.000
51	C	51	HIS	0	0.065	0.039	17.492	-0.044	-0.044	0.000	0.000	0.000	0.000
52	C	52	HIS	0	0.052	0.022	19.597	-0.036	-0.036	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.003	-0.006	15.804	-0.021	-0.021	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.020	0.003	15.212	-0.021	-0.021	0.000	0.000	0.000	0.000
55	C	55	LEU	0	-0.025	-0.005	16.395	-0.057	-0.057	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.837	0.906	19.189	-0.022	-0.022	0.000	0.000	0.000	0.000
57	C	57	GLN	0	0.008	0.000	13.945	-0.042	-0.042	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.015	0.001	16.423	-0.046	-0.046	0.000	0.000	0.000	0.000
59	C	59	ILE	0	0.001	-0.002	17.434	-0.024	-0.024	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.002	0.005	17.753	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	61	CYS	0	-0.022	-0.013	14.786	-0.043	-0.043	0.000	0.000	0.000	0.000
62	C	62	TRP	0	0.013	-0.005	16.792	-0.035	-0.035	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.019	0.011	19.880	0.007	0.007	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.829	-0.902	18.069	-0.201	-0.201	0.000	0.000	0.000	0.000
65	C	65	LEU	0	-0.039	-0.017	16.938	-0.014	-0.014	0.000	0.000	0.000	0.000
66	C	66	MET	0	-0.010	-0.002	20.338	0.005	0.005	0.000	0.000	0.000	0.000
67	C	67	THR	0	-0.007	-0.008	22.348	0.019	0.019	0.000	0.000	0.000	0.000
68	C	68	LEU	0	-0.013	0.000	19.308	0.011	0.011	0.000	0.000	0.000	0.000
69	C	69	ALA	0	-0.001	-0.006	22.897	0.011	0.011	0.000	0.000	0.000	0.000
70	C	70	THR	0	-0.017	-0.020	25.493	0.018	0.018	0.000	0.000	0.000	0.000
71	C	71	TRP	0	-0.014	-0.010	25.327	0.005	0.005	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.000	-0.005	24.837	0.011	0.011	0.000	0.000	0.000	0.000
73	C	73	GLY	0	-0.017	-0.021	27.662	0.009	0.009	0.000	0.000	0.000	0.000
74	C	74	ASN	0	-0.104	-0.047	30.404	0.014	0.014	0.000	0.000	0.000	0.000
75	C	75	ASN	0	-0.066	-0.033	29.108	0.021	0.021	0.000	0.000	0.000	0.000
76	C	76	LEU	0	-0.006	0.003	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.903	-0.948	31.880	-0.128	-0.128	0.000	0.000	0.000	0.000
78	C	78	ASP	-1	-0.829	-0.886	33.293	-0.185	-0.185	0.000	0.000	0.000	0.000
79	C	79	PRO	0	0.005	-0.007	33.527	-0.011	-0.011	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.005	0.013	33.530	-0.011	-0.011	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.051	-0.073	29.149	-0.017	-0.017	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.843	0.913	28.744	0.158	0.158	0.000	0.000	0.000	0.000
83	C	83	ASP	-1	-0.787	-0.877	29.104	-0.208	-0.208	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.034	-0.005	27.241	-0.017	-0.017	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.012	-0.001	23.402	-0.031	-0.031	0.000	0.000	0.000	0.000
86	C	86	VAL	0	0.024	0.012	24.873	-0.025	-0.025	0.000	0.000	0.000	0.000
87	C	87	ASN	0	-0.041	-0.039	26.680	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	88	TYR	0	0.004	0.007	17.395	-0.031	-0.031	0.000	0.000	0.000	0.000
89	C	89	VAL	0	-0.010	-0.012	21.414	-0.045	-0.045	0.000	0.000	0.000	0.000
90	C	90	ASN	0	0.022	-0.002	22.700	-0.029	-0.029	0.000	0.000	0.000	0.000
91	C	91	THR	0	-0.023	0.001	24.540	0.014	0.014	0.000	0.000	0.000	0.000
92	C	92	ASN	0	-0.031	-0.021	20.320	0.012	0.012	0.000	0.000	0.000	0.000
93	C	93	MET	0	-0.041	-0.001	17.643	-0.120	-0.120	0.000	0.000	0.000	0.000
94	C	94	GLY	0	0.099	0.054	19.509	-0.012	-0.012	0.000	0.000	0.000	0.000
95	C	95	LEU	0	-0.059	-0.024	21.068	0.016	0.016	0.000	0.000	0.000	0.000
96	C	96	LYS	1	0.920	0.963	15.362	0.854	0.854	0.000	0.000	0.000	0.000
97	C	97	ILE	0	0.026	0.014	17.192	0.001	0.001	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.810	0.901	19.908	0.365	0.365	0.000	0.000	0.000	0.000
99	C	99	GLN	0	-0.036	-0.014	19.298	-0.014	-0.014	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.013	0.010	15.049	0.039	0.039	0.000	0.000	0.000	0.000
101	C	101	LEU	0	-0.010	-0.015	18.486	0.045	0.045	0.000	0.000	0.000	0.000
102	C	102	TRP	0	0.057	0.027	21.543	0.022	0.022	0.000	0.000	0.000	0.000
103	C	103	PHE	0	0.022	0.020	17.393	0.027	0.027	0.000	0.000	0.000	0.000
104	C	104	HIS	1	0.853	0.919	15.815	0.322	0.322	0.000	0.000	0.000	0.000
105	C	105	ILE	0	0.056	0.029	21.179	0.030	0.030	0.000	0.000	0.000	0.000
106	C	106	SER	0	-0.026	-0.002	24.738	0.028	0.028	0.000	0.000	0.000	0.000
107	C	107	CYS	0	-0.079	-0.039	22.159	0.015	0.015	0.000	0.000	0.000	0.000
108	C	108	LEU	0	-0.071	-0.029	23.485	0.021	0.021	0.000	0.000	0.000	0.000
109	C	109	THR	0	-0.009	0.008	26.235	0.015	0.015	0.000	0.000	0.000	0.000
110	C	110	PHE	0	-0.022	-0.022	28.339	0.008	0.008	0.000	0.000	0.000	0.000
111	C	111	GLY	0	0.046	0.046	27.242	0.009	0.009	0.000	0.000	0.000	0.000
112	C	112	ARG	1	0.780	0.848	19.936	0.109	0.109	0.000	0.000	0.000	0.000
113	C	113	GLU	-1	-0.773	-0.860	23.950	-0.110	-0.110	0.000	0.000	0.000	0.000
114	C	114	THR	0	0.055	0.016	25.912	-0.016	-0.016	0.000	0.000	0.000	0.000
115	C	115	VAL	0	-0.004	0.005	22.957	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.034	-0.006	20.465	-0.023	-0.023	0.000	0.000	0.000	0.000
117	C	117	GLU	-1	-0.916	-0.963	24.225	-0.127	-0.127	0.000	0.000	0.000	0.000
118	C	118	TYR	0	-0.050	-0.039	27.708	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	119	LEU	0	-0.016	-0.013	21.665	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	120	VAL	0	0.009	0.005	25.008	-0.010	-0.010	0.000	0.000	0.000	0.000
121	C	121	SER	0	0.007	0.004	27.107	0.002	0.002	0.000	0.000	0.000	0.000
122	C	122	PHE	0	0.019	-0.001	29.574	0.004	0.004	0.000	0.000	0.000	0.000
123	C	123	GLY	0	0.048	0.024	27.798	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	VAL	0	0.000	0.001	28.821	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	125	TRP	0	-0.007	-0.002	31.225	0.002	0.002	0.000	0.000	0.000	0.000
126	C	126	ILE	0	-0.031	-0.025	30.564	0.007	0.007	0.000	0.000	0.000	0.000
127	C	127	ARG	1	0.820	0.894	26.232	0.302	0.302	0.000	0.000	0.000	0.000
128	C	128	THR	0	-0.042	-0.007	33.208	0.007	0.007	0.000	0.000	0.000	0.000
129	C	129	PRO	0	0.015	0.000	36.253	0.002	0.002	0.000	0.000	0.000	0.000
130	C	130	PRO	0	0.025	0.005	39.482	0.005	0.005	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.033	-0.011	41.402	0.005	0.005	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.039	-0.022	41.430	0.005	0.005	0.000	0.000	0.000	0.000
133	C	133	ARG	1	0.863	0.952	36.523	0.157	0.157	0.000	0.000	0.000	0.000
134	C	134	PRO	0	0.019	0.004	38.842	0.005	0.005	0.000	0.000	0.000	0.000
135	C	135	PRO	0	0.034	0.031	40.923	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	136	ASN	0	-0.049	-0.023	39.941	0.002	0.002	0.000	0.000	0.000	0.000
137	C	137	ALA	0	0.026	0.017	35.332	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	PRO	0	0.015	0.020	33.285	0.009	0.009	0.000	0.000	0.000	0.000
139	C	139	ILE	0	0.005	-0.008	33.771	-0.011	-0.011	0.000	0.000	0.000	0.000
140	C	140	LEU	0	-0.006	0.008	27.958	0.004	0.004	0.000	0.000	0.000	0.000
141	C	141	SER	0	0.003	-0.005	32.513	0.005	0.005	0.000	0.000	0.000	0.000
142	C	142	THR	0	0.005	0.015	33.157	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)