FMO DATABASE

FMODB ID: 94532

Calculation Name: 1GXP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GXP

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFJ5

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-839916.55932
FMO2-HF: Nuclear repulsion	797314.491506
FMO2-HF: Total energy	-42602.067814
FMO2-MP2: Total energy	-42725.083157

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:127:ALA)

Summations of interaction energy for fragment #1(A:127: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.
-5.583	-1.898	2.274	-2.545	-3.413	-0.014

Interaction energy analysis for fragmet #1(A:127:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.036

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	129	GLU	-1	-0.916	-0.958	3.808	-3.054	-1.585	-0.026	-0.714	-0.728	0.001
4	A	130	GLU	-1	-0.943	-0.957	6.397	0.138	0.138	0.000	0.000	0.000	0.000
5	A	131	VAL	0	-0.019	-0.011	6.937	0.097	0.097	0.000	0.000	0.000	0.000
6	A	132	ILE	0	-0.067	-0.030	6.018	0.125	0.125	0.000	0.000	0.000	0.000
7	A	133	GLU	-1	-0.866	-0.947	10.129	0.117	0.117	0.000	0.000	0.000	0.000
8	A	134	MET	0	-0.032	-0.021	13.011	0.031	0.031	0.000	0.000	0.000	0.000
9	A	135	GLN	0	0.012	0.005	16.287	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	136	GLY	0	0.046	0.036	18.670	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	137	LEU	0	-0.060	-0.014	13.926	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	138	SER	0	0.009	-0.001	12.454	0.021	0.021	0.000	0.000	0.000	0.000
13	A	139	LEU	0	-0.022	-0.003	5.456	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	140	ASP	-1	-0.725	-0.827	7.862	-0.255	-0.255	0.000	0.000	0.000	0.000
15	A	141	PRO	0	-0.028	-0.013	2.500	-0.590	-0.088	0.458	-0.366	-0.594	-0.001
16	A	142	THR	0	0.001	-0.003	4.626	-0.320	-0.258	-0.001	-0.008	-0.053	0.000
17	A	143	SER	0	-0.100	-0.078	6.861	0.041	0.041	0.000	0.000	0.000	0.000
18	A	144	HIS	0	-0.061	-0.023	5.193	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	145	ARG	1	0.860	0.913	7.570	0.164	0.164	0.000	0.000	0.000	0.000
20	A	146	VAL	0	0.017	-0.009	10.001	0.063	0.063	0.000	0.000	0.000	0.000
21	A	147	MET	0	-0.013	-0.004	12.187	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	148	ALA	0	0.004	0.015	15.369	0.035	0.035	0.000	0.000	0.000	0.000
23	A	149	GLY	0	-0.007	-0.015	18.277	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	150	GLU	-1	-0.974	-0.991	18.505	0.007	0.007	0.000	0.000	0.000	0.000
25	A	151	GLU	-1	-0.966	-0.971	19.185	0.017	0.017	0.000	0.000	0.000	0.000
26	A	152	PRO	0	-0.028	-0.014	16.697	0.013	0.013	0.000	0.000	0.000	0.000
27	A	153	LEU	0	-0.015	-0.009	15.473	0.012	0.012	0.000	0.000	0.000	0.000
28	A	154	GLU	-1	-0.865	-0.922	15.249	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	155	MET	0	-0.029	-0.034	12.809	0.047	0.047	0.000	0.000	0.000	0.000
30	A	156	GLY	0	-0.011	0.010	13.553	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	157	PRO	0	0.060	0.020	10.285	0.018	0.018	0.000	0.000	0.000	0.000
32	A	158	THR	0	-0.001	-0.008	9.580	0.001	0.001	0.000	0.000	0.000	0.000
33	A	159	GLU	-1	-0.825	-0.917	10.440	0.157	0.157	0.000	0.000	0.000	0.000
34	A	160	PHE	0	0.104	0.056	5.048	0.120	0.120	0.000	0.000	0.000	0.000
35	A	161	LYS	1	1.006	1.005	6.142	0.266	0.266	0.000	0.000	0.000	0.000
36	A	162	LEU	0	-0.048	-0.031	7.116	0.295	0.295	0.000	0.000	0.000	0.000
37	A	163	LEU	0	0.017	0.018	9.491	0.167	0.167	0.000	0.000	0.000	0.000
38	A	164	HIS	0	0.042	0.018	2.692	-0.966	0.686	1.843	-1.457	-2.038	-0.014
39	A	165	PHE	0	-0.035	-0.005	6.634	0.576	0.576	0.000	0.000	0.000	0.000
40	A	166	PHE	0	-0.009	-0.032	7.814	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	167	MET	0	0.013	0.008	9.314	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	168	THR	0	0.002	0.001	6.131	0.029	0.029	0.000	0.000	0.000	0.000
43	A	169	HIS	1	0.738	0.879	7.752	-1.735	-1.735	0.000	0.000	0.000	0.000
44	A	170	PRO	0	0.095	0.050	12.140	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	171	GLU	-1	-0.808	-0.868	14.989	0.268	0.268	0.000	0.000	0.000	0.000
46	A	172	ARG	1	0.955	0.977	15.452	-0.502	-0.502	0.000	0.000	0.000	0.000
47	A	173	VAL	0	-0.067	-0.031	17.000	0.027	0.027	0.000	0.000	0.000	0.000
48	A	174	TYR	0	0.007	0.007	13.469	0.029	0.029	0.000	0.000	0.000	0.000
49	A	175	SER	0	0.039	0.003	17.783	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	176	ARG	1	0.797	0.871	17.872	-0.133	-0.133	0.000	0.000	0.000	0.000
51	A	177	GLU	-1	-0.837	-0.915	17.576	0.205	0.205	0.000	0.000	0.000	0.000
52	A	178	GLN	0	0.078	0.046	15.910	0.014	0.014	0.000	0.000	0.000	0.000
53	A	179	LEU	0	0.010	0.016	13.002	0.050	0.050	0.000	0.000	0.000	0.000
54	A	180	LEU	0	-0.014	0.014	12.809	0.028	0.028	0.000	0.000	0.000	0.000
55	A	181	ASN	0	0.030	0.002	13.559	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	182	HIS	0	-0.078	-0.043	9.943	0.015	0.015	0.000	0.000	0.000	0.000
57	A	183	VAL	0	-0.046	-0.024	8.726	0.073	0.073	0.000	0.000	0.000	0.000
58	A	184	TRP	0	-0.051	-0.040	9.489	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	185	GLY	0	0.006	0.022	11.475	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	186	THR	0	-0.015	-0.027	12.090	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	187	ASN	0	-0.062	-0.033	15.850	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	188	VAL	0	0.006	0.014	18.637	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	189	TYR	0	0.004	0.007	18.123	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	190	VAL	0	-0.048	-0.015	17.594	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	191	GLU	-1	-0.844	-0.908	20.553	0.095	0.095	0.000	0.000	0.000	0.000
66	A	192	ASP	-1	-0.724	-0.884	21.011	0.161	0.161	0.000	0.000	0.000	0.000
67	A	193	ARG	1	0.897	0.926	21.045	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	194	THR	0	-0.053	-0.040	18.889	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	195	VAL	0	0.005	0.001	16.570	0.002	0.002	0.000	0.000	0.000	0.000
70	A	196	ASP	-1	-0.751	-0.809	18.620	0.153	0.153	0.000	0.000	0.000	0.000
71	A	197	VAL	0	-0.017	-0.006	20.873	0.002	0.002	0.000	0.000	0.000	0.000
72	A	198	HIS	0	-0.005	-0.014	15.450	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	199	ILE	0	0.017	0.015	16.134	0.009	0.009	0.000	0.000	0.000	0.000
74	A	200	ARG	1	0.930	0.961	18.074	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	201	ARG	1	0.849	0.927	17.885	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	202	LEU	0	0.020	0.016	13.362	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	203	ARG	1	0.848	0.903	16.744	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	204	LYS	1	0.770	0.874	19.891	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	205	ALA	0	0.009	-0.001	17.104	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	206	LEU	0	0.015	0.011	15.201	0.004	0.004	0.000	0.000	0.000	0.000
81	A	207	GLU	-1	-0.849	-0.907	19.162	0.080	0.080	0.000	0.000	0.000	0.000
82	A	208	PRO	0	0.015	0.031	21.333	0.001	0.001	0.000	0.000	0.000	0.000
83	A	209	GLY	0	0.089	0.046	21.344	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	210	GLY	0	-0.054	-0.022	22.323	0.004	0.004	0.000	0.000	0.000	0.000
85	A	211	HIS	0	-0.024	-0.038	18.370	0.009	0.009	0.000	0.000	0.000	0.000
86	A	212	ASP	-1	-0.902	-0.943	19.450	0.160	0.160	0.000	0.000	0.000	0.000
87	A	213	ARG	1	0.908	0.943	20.945	-0.123	-0.123	0.000	0.000	0.000	0.000
88	A	214	MET	0	-0.032	-0.004	16.762	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	215	VAL	0	0.008	0.024	16.282	0.034	0.034	0.000	0.000	0.000	0.000
90	A	216	GLN	0	0.073	0.054	18.803	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	217	THR	0	-0.003	-0.011	21.091	0.016	0.016	0.000	0.000	0.000	0.000
92	A	218	VAL	0	-0.004	0.015	22.258	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	219	ARG	1	1.015	0.984	24.711	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	220	GLY	0	-0.012	-0.005	27.267	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	221	THR	0	-0.020	-0.003	22.962	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	222	GLY	0	-0.034	-0.016	21.027	0.012	0.012	0.000	0.000	0.000	0.000
97	A	223	TYR	0	-0.070	-0.060	17.990	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	224	ARG	1	0.904	0.949	17.539	-0.217	-0.217	0.000	0.000	0.000	0.000
99	A	225	PHE	0	0.051	0.038	14.542	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	226	SER	0	-0.075	-0.069	16.522	0.015	0.015	0.000	0.000	0.000	0.000
101	A	227	THR	0	0.054	0.024	17.932	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	228	ARG	1	0.820	0.896	20.467	-0.271	-0.271	0.000	0.000	0.000	0.000
103	A	229	PHE	0	0.014	0.012	21.853	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:127:ALA)