FMO DATABASE

FMODB ID: LZ519

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

Total energy (hartree)

FMO2-HF: Electronic energy	-839666.720859
FMO2-HF: Nuclear repulsion	797065.452541
FMO2-HF: Total energy	-42601.268318
FMO2-MP2: Total energy	-42724.375264

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.
-4.546	-1.701	3.577	-2.555	-3.866	-0.013

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 : -0.053 / q_NPA : -0.030

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	-0.910	-0.956	3.808	-3.310	-1.771	-0.028	-0.789	-0.722	0.002
4	A	130	GLU	-1	-0.947	-0.969	6.389	0.103	0.103	0.000	0.000	0.000	0.000
5	A	131	VAL	0	-0.007	-0.001	6.944	0.060	0.060	0.000	0.000	0.000	0.000
6	A	132	ILE	0	-0.083	-0.029	6.241	0.134	0.134	0.000	0.000	0.000	0.000
7	A	133	GLU	-1	-0.876	-0.950	10.152	0.056	0.056	0.000	0.000	0.000	0.000
8	A	134	MET	0	-0.047	-0.041	13.893	0.051	0.051	0.000	0.000	0.000	0.000
9	A	135	GLN	0	0.029	0.011	16.315	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	136	GLY	0	0.066	0.052	18.727	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	137	LEU	0	-0.045	-0.005	13.861	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	138	SER	0	0.009	0.004	12.473	0.021	0.021	0.000	0.000	0.000	0.000
13	A	139	LEU	0	-0.004	0.002	5.154	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	140	ASP	-1	-0.770	-0.894	7.902	-0.290	-0.290	0.000	0.000	0.000	0.000
15	A	141	PRO	0	-0.031	-0.022	2.550	-0.589	-0.093	0.370	-0.313	-0.553	-0.001
16	A	142	THR	0	0.029	0.027	4.600	-0.236	-0.181	-0.001	-0.007	-0.046	0.000
17	A	143	SER	0	-0.083	-0.036	6.905	0.045	0.045	0.000	0.000	0.000	0.000
18	A	144	HIS	0	-0.052	-0.020	5.385	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	145	ARG	1	0.929	0.961	7.631	0.214	0.214	0.000	0.000	0.000	0.000
20	A	146	VAL	0	0.024	-0.006	9.991	0.042	0.042	0.000	0.000	0.000	0.000
21	A	147	MET	0	-0.029	-0.011	12.183	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	148	ALA	0	0.010	0.019	15.366	0.030	0.030	0.000	0.000	0.000	0.000
23	A	149	GLY	0	-0.001	-0.014	18.282	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	150	GLU	-1	-0.967	-0.985	18.503	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	151	GLU	-1	-0.972	-0.977	19.173	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	152	PRO	0	-0.042	-0.025	16.676	0.008	0.008	0.000	0.000	0.000	0.000
27	A	153	LEU	0	-0.003	-0.004	15.407	0.014	0.014	0.000	0.000	0.000	0.000
28	A	154	GLU	-1	-0.928	-0.960	15.285	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	155	MET	0	-0.045	-0.045	12.983	0.038	0.038	0.000	0.000	0.000	0.000
30	A	156	GLY	0	-0.008	0.015	13.659	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	157	PRO	0	0.051	0.013	10.374	0.008	0.008	0.000	0.000	0.000	0.000
32	A	158	THR	0	0.008	0.000	9.688	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	159	GLU	-1	-0.869	-0.942	10.432	0.095	0.095	0.000	0.000	0.000	0.000
34	A	160	PHE	0	0.103	0.056	5.046	0.096	0.096	0.000	0.000	0.000	0.000
35	A	161	LYS	1	0.992	0.998	6.169	0.245	0.245	0.000	0.000	0.000	0.000
36	A	162	LEU	0	-0.035	-0.027	7.053	0.227	0.227	0.000	0.000	0.000	0.000
37	A	163	LEU	0	0.000	0.011	9.385	0.147	0.147	0.000	0.000	0.000	0.000
38	A	164	HIS	0	0.031	0.021	2.612	0.339	1.094	3.236	-1.446	-2.545	-0.014
39	A	165	PHE	0	-0.028	-0.007	6.489	0.517	0.517	0.000	0.000	0.000	0.000
40	A	166	PHE	0	-0.009	-0.030	7.688	0.012	0.012	0.000	0.000	0.000	0.000
41	A	167	MET	0	0.017	0.011	9.217	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	168	THR	0	-0.001	0.009	6.077	0.002	0.002	0.000	0.000	0.000	0.000
43	A	169	HIS	1	0.709	0.864	7.705	-1.546	-1.546	0.000	0.000	0.000	0.000
44	A	170	PRO	0	0.109	0.048	11.975	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	171	GLU	-1	-0.854	-0.897	14.809	0.244	0.244	0.000	0.000	0.000	0.000
46	A	172	ARG	1	0.935	0.968	14.932	-0.482	-0.482	0.000	0.000	0.000	0.000
47	A	173	VAL	0	-0.069	-0.027	16.861	0.020	0.020	0.000	0.000	0.000	0.000
48	A	174	TYR	0	0.014	0.012	13.831	0.040	0.040	0.000	0.000	0.000	0.000
49	A	175	SER	0	0.038	-0.001	17.691	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	176	ARG	1	0.809	0.870	17.824	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	177	GLU	-1	-0.834	-0.914	17.560	0.168	0.168	0.000	0.000	0.000	0.000
52	A	178	GLN	0	0.095	0.056	15.999	0.002	0.002	0.000	0.000	0.000	0.000
53	A	179	LEU	0	0.012	0.020	13.116	0.046	0.046	0.000	0.000	0.000	0.000
54	A	180	LEU	0	0.002	0.023	12.810	0.023	0.023	0.000	0.000	0.000	0.000
55	A	181	ASN	0	0.022	-0.004	13.606	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	182	HIS	0	-0.089	-0.050	9.869	0.022	0.022	0.000	0.000	0.000	0.000
57	A	183	VAL	0	-0.044	-0.021	8.754	0.068	0.068	0.000	0.000	0.000	0.000
58	A	184	TRP	0	-0.047	-0.037	9.564	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	185	GLY	0	0.009	0.024	11.406	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	186	THR	0	-0.045	-0.047	12.011	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	187	ASN	0	-0.022	-0.016	15.796	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	188	VAL	0	0.010	0.027	18.698	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	189	TYR	0	0.002	0.002	18.428	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	190	VAL	0	-0.055	-0.019	17.892	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	191	GLU	-1	-0.840	-0.902	20.622	0.078	0.078	0.000	0.000	0.000	0.000
66	A	192	ASP	-1	-0.767	-0.897	21.005	0.125	0.125	0.000	0.000	0.000	0.000
67	A	193	ARG	1	0.823	0.869	21.039	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	194	THR	0	-0.057	-0.032	18.709	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	195	VAL	0	0.004	-0.008	16.493	0.000	0.000	0.000	0.000	0.000	0.000
70	A	196	ASP	-1	-0.718	-0.808	18.595	0.123	0.123	0.000	0.000	0.000	0.000
71	A	197	VAL	0	-0.017	-0.002	20.469	0.000	0.000	0.000	0.000	0.000	0.000
72	A	198	HIS	0	0.019	0.002	15.268	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	199	ILE	0	0.013	0.020	16.154	0.004	0.004	0.000	0.000	0.000	0.000
74	A	200	ARG	1	0.925	0.957	18.008	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	201	ARG	1	0.896	0.945	18.168	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	202	LEU	0	0.038	0.025	13.252	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	203	ARG	1	0.810	0.870	16.671	-0.138	-0.138	0.000	0.000	0.000	0.000
78	A	204	LYS	1	0.952	0.977	19.795	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	205	ALA	0	-0.013	-0.008	17.012	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	206	LEU	0	-0.005	0.003	15.152	0.002	0.002	0.000	0.000	0.000	0.000
81	A	207	GLU	-1	-0.976	-0.986	19.046	0.060	0.060	0.000	0.000	0.000	0.000
82	A	208	PRO	0	0.000	0.022	21.355	0.002	0.002	0.000	0.000	0.000	0.000
83	A	209	GLY	0	0.085	0.044	21.354	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	210	GLY	0	-0.057	-0.023	22.333	0.004	0.004	0.000	0.000	0.000	0.000
85	A	211	HIS	0	-0.065	-0.068	18.381	0.008	0.008	0.000	0.000	0.000	0.000
86	A	212	ASP	-1	-0.866	-0.924	19.300	0.121	0.121	0.000	0.000	0.000	0.000
87	A	213	ARG	1	0.936	0.956	20.811	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	214	MET	0	-0.047	-0.011	17.206	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	215	VAL	0	0.031	0.044	16.239	0.030	0.030	0.000	0.000	0.000	0.000
90	A	216	GLN	0	0.043	0.036	18.666	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	217	THR	0	0.009	-0.008	20.963	0.015	0.015	0.000	0.000	0.000	0.000
92	A	218	VAL	0	-0.016	0.012	22.029	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	219	ARG	1	1.015	0.983	24.592	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	220	GLY	0	-0.016	-0.005	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	221	THR	0	-0.010	0.001	22.573	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	222	GLY	0	-0.050	-0.029	20.944	0.011	0.011	0.000	0.000	0.000	0.000
97	A	223	TYR	0	-0.061	-0.037	17.843	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	224	ARG	1	0.979	0.987	17.365	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	225	PHE	0	0.024	0.033	14.344	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	226	SER	0	-0.055	-0.072	16.361	0.018	0.018	0.000	0.000	0.000	0.000
101	A	227	THR	0	0.027	0.015	17.874	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	228	ARG	1	0.878	0.944	20.305	-0.237	-0.237	0.000	0.000	0.000	0.000
103	A	229	PHE	0	0.019	0.012	21.982	-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)