FMO DATABASE

FMODB ID: GQML1

Calculation Name: 3EQ5-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EQ5

Chain ID: A

ChEMBL ID:

UniProt ID: P12757

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	104
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-741798.717651
FMO2-HF: Nuclear repulsion	700709.151914
FMO2-HF: Total energy	-41089.565737
FMO2-MP2: Total energy	-41204.191725

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:134:ACE )

Summations of interaction energy for fragment #1(A:134:ACE )

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.
-0.4	0.246	-0.006	-0.3	-0.34	0

Interaction energy analysis for fragmet #1(A:134:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.023

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].
3	A	136	MET	0	-0.012	0.004	3.845	1.392	2.038	-0.006	-0.300	-0.340
4	A	137	PRO	0	0.032	0.002	7.110	0.018	0.018	0.000	0.000	0.000
5	A	138	SER	0	-0.047	-0.042	9.741	0.062	0.062	0.000	0.000	0.000
6	A	139	ASP	-1	-0.850	-0.912	7.442	-1.628	-1.628	0.000	0.000	0.000
7	A	140	SER	0	0.027	0.021	10.405	0.115	0.115	0.000	0.000	0.000
8	A	141	SER	0	-0.022	-0.004	12.104	0.043	0.043	0.000	0.000	0.000
9	A	142	THR	0	-0.044	-0.039	14.113	0.060	0.060	0.000	0.000	0.000
10	A	143	GLU	-1	-0.897	-0.948	8.479	-0.729	-0.729	0.000	0.000	0.000
11	A	144	LEU	0	-0.089	-0.028	12.917	0.018	0.018	0.000	0.000	0.000
12	A	145	THR	0	0.024	0.003	12.312	0.030	0.030	0.000	0.000	0.000
13	A	146	GLN	0	0.008	-0.005	14.521	0.011	0.011	0.000	0.000	0.000
14	A	147	THR	0	-0.035	-0.023	16.317	0.014	0.014	0.000	0.000	0.000
15	A	148	VAL	0	-0.016	-0.002	18.764	-0.003	-0.003	0.000	0.000	0.000
16	A	149	LEU	0	-0.043	-0.031	22.078	-0.005	-0.005	0.000	0.000	0.000
17	A	150	GLU	-1	-0.812	-0.918	25.229	0.000	0.000	0.000	0.000	0.000
18	A	151	GLY	0	-0.017	0.000	26.759	0.001	0.001	0.000	0.000	0.000
19	A	152	GLU	-1	-0.878	-0.934	26.283	0.005	0.005	0.000	0.000	0.000
20	A	153	SER	0	-0.049	-0.024	20.907	-0.002	-0.002	0.000	0.000	0.000
21	A	154	ILE	0	-0.003	0.002	22.168	-0.005	-0.005	0.000	0.000	0.000
22	A	155	SER	0	0.036	-0.003	19.280	0.002	0.002	0.000	0.000	0.000
23	A	156	CYS	0	-0.115	-0.056	16.964	0.002	0.002	0.000	0.000	0.000
24	A	157	PHE	0	0.065	0.050	15.858	-0.006	-0.006	0.000	0.000	0.000
25	A	158	GLN	0	0.023	0.019	13.252	0.054	0.054	0.000	0.000	0.000
26	A	159	VAL	0	0.023	-0.008	15.462	-0.031	-0.031	0.000	0.000	0.000
27	A	160	GLY	0	-0.008	-0.009	18.362	0.023	0.023	0.000	0.000	0.000
28	A	161	GLY	0	0.010	0.009	16.230	0.015	0.015	0.000	0.000	0.000
29	A	162	GLU	-1	-0.931	-0.962	17.307	-0.092	-0.092	0.000	0.000	0.000
30	A	163	LYS	1	0.966	0.989	14.369	0.028	0.028	0.000	0.000	0.000
31	A	164	ARG	1	0.903	0.944	17.862	0.158	0.158	0.000	0.000	0.000
32	A	165	LEU	0	0.043	0.014	20.230	-0.006	-0.006	0.000	0.000	0.000
33	A	166	CYS	0	0.000	0.009	22.346	-0.001	-0.001	0.000	0.000	0.000
34	A	167	LEU	0	0.034	0.016	24.297	0.009	0.009	0.000	0.000	0.000
35	A	168	PRO	0	-0.006	-0.029	27.385	0.006	0.006	0.000	0.000	0.000
36	A	169	GLN	0	0.075	0.037	23.953	-0.001	-0.001	0.000	0.000	0.000
37	A	170	VAL	0	0.030	0.019	26.434	0.005	0.005	0.000	0.000	0.000
38	A	171	LEU	0	-0.016	-0.010	28.965	0.004	0.004	0.000	0.000	0.000
39	A	172	ASN	0	-0.045	-0.034	31.983	0.004	0.004	0.000	0.000	0.000
40	A	173	SER	0	-0.019	0.003	30.029	0.003	0.003	0.000	0.000	0.000
41	A	174	VAL	0	0.017	0.016	27.995	0.002	0.002	0.000	0.000	0.000
42	A	175	LEU	0	-0.037	-0.025	31.364	0.002	0.002	0.000	0.000	0.000
43	A	176	ARG	1	0.950	0.981	34.218	0.012	0.012	0.000	0.000	0.000
44	A	177	GLU	-1	-0.971	-0.983	36.560	-0.004	-0.004	0.000	0.000	0.000
45	A	178	PHE	0	0.023	0.016	36.303	0.000	0.000	0.000	0.000	0.000
46	A	179	THR	0	0.014	0.003	39.075	-0.002	-0.002	0.000	0.000	0.000
47	A	180	LEU	0	0.062	0.008	36.687	-0.001	-0.001	0.000	0.000	0.000
48	A	181	GLN	0	-0.004	0.009	39.764	-0.001	-0.001	0.000	0.000	0.000
49	A	182	GLN	0	0.023	0.024	40.915	-0.001	-0.001	0.000	0.000	0.000
50	A	183	ILE	0	0.023	0.007	35.087	-0.001	-0.001	0.000	0.000	0.000
51	A	184	ASN	0	-0.013	-0.022	37.026	-0.004	-0.004	0.000	0.000	0.000
52	A	185	THR	0	0.007	0.006	38.522	-0.001	-0.001	0.000	0.000	0.000
53	A	186	VAL	0	0.012	0.012	36.064	0.000	0.000	0.000	0.000	0.000
54	A	187	CYS	0	-0.067	-0.041	34.164	-0.002	-0.002	0.000	0.000	0.000
55	A	188	ASP	-1	-0.898	-0.941	35.914	-0.040	-0.040	0.000	0.000	0.000
56	A	189	GLU	-1	-0.967	-0.976	38.592	-0.025	-0.025	0.000	0.000	0.000
57	A	190	LEU	0	-0.110	-0.058	34.381	0.000	0.000	0.000	0.000	0.000
58	A	191	TYR	0	-0.003	0.003	34.182	-0.003	-0.003	0.000	0.000	0.000
59	A	192	ILE	0	-0.043	-0.013	30.036	-0.004	-0.004	0.000	0.000	0.000
60	A	193	TYR	0	0.007	0.015	27.193	-0.004	-0.004	0.000	0.000	0.000
61	A	194	CYS	0	-0.028	-0.016	28.391	-0.006	-0.006	0.000	0.000	0.000
62	A	195	SER	0	-0.021	0.002	26.076	-0.005	-0.005	0.000	0.000	0.000
63	A	196	ARG	1	0.932	0.950	27.535	0.071	0.071	0.000	0.000	0.000
64	A	197	CYS	0	-0.005	0.015	24.049	-0.008	-0.008	0.000	0.000	0.000
65	A	198	THR	0	0.045	0.022	21.535	0.011	0.011	0.000	0.000	0.000
66	A	199	SER	0	0.044	-0.002	24.536	0.004	0.004	0.000	0.000	0.000
67	A	200	ASP	-1	-0.888	-0.932	20.309	-0.171	-0.171	0.000	0.000	0.000
68	A	201	GLN	0	-0.018	-0.013	18.608	0.024	0.024	0.000	0.000	0.000
69	A	202	LEU	0	-0.069	-0.031	21.377	0.012	0.012	0.000	0.000	0.000
70	A	203	HIS	0	0.018	0.000	23.019	0.012	0.012	0.000	0.000	0.000
71	A	204	ILE	0	0.026	0.016	17.168	0.011	0.011	0.000	0.000	0.000
72	A	205	LEU	0	0.017	-0.006	20.940	0.013	0.013	0.000	0.000	0.000
73	A	206	LYS	1	0.812	0.940	22.657	0.076	0.076	0.000	0.000	0.000
74	A	207	VAL	0	-0.025	-0.014	20.967	0.009	0.009	0.000	0.000	0.000
75	A	208	LEU	0	-0.046	-0.021	17.071	0.009	0.009	0.000	0.000	0.000
76	A	209	GLY	0	-0.010	0.007	21.435	0.009	0.009	0.000	0.000	0.000
77	A	210	ILE	0	-0.057	-0.013	21.775	0.005	0.005	0.000	0.000	0.000
78	A	211	LEU	0	-0.016	-0.024	24.972	0.003	0.003	0.000	0.000	0.000
79	A	212	PRO	0	0.035	0.020	27.700	0.000	0.000	0.000	0.000	0.000
80	A	213	PHE	0	0.114	0.020	26.643	-0.005	-0.005	0.000	0.000	0.000
81	A	214	ASN	0	-0.018	-0.008	30.786	-0.005	-0.005	0.000	0.000	0.000
82	A	215	ALA	0	-0.030	0.003	30.066	-0.001	-0.001	0.000	0.000	0.000
83	A	216	PRO	0	0.041	0.026	31.214	-0.005	-0.005	0.000	0.000	0.000
84	A	217	SER	0	-0.066	-0.039	29.898	-0.005	-0.005	0.000	0.000	0.000
85	A	218	CYS	0	0.043	0.014	26.329	0.007	0.007	0.000	0.000	0.000
86	A	219	GLY	0	-0.003	0.020	27.376	-0.007	-0.007	0.000	0.000	0.000
87	A	220	LEU	0	-0.015	-0.021	21.752	0.000	0.000	0.000	0.000	0.000
88	A	221	ILE	0	0.061	0.028	24.852	0.001	0.001	0.000	0.000	0.000
89	A	222	THR	0	0.060	0.043	22.604	0.000	0.000	0.000	0.000	0.000
90	A	223	LEU	0	0.030	-0.001	19.480	0.009	0.009	0.000	0.000	0.000
91	A	224	THR	0	0.001	-0.001	22.689	0.014	0.014	0.000	0.000	0.000
92	A	225	ASP	-1	-0.776	-0.910	24.868	-0.054	-0.054	0.000	0.000	0.000
93	A	226	ALA	0	-0.035	-0.021	25.542	0.006	0.006	0.000	0.000	0.000
94	A	227	GLN	0	0.029	0.009	23.292	0.004	0.004	0.000	0.000	0.000
95	A	228	ARG	1	0.830	0.925	27.841	0.046	0.046	0.000	0.000	0.000
96	A	229	LEU	0	0.012	0.015	30.455	0.002	0.002	0.000	0.000	0.000
97	A	230	CYS	0	-0.030	-0.024	29.643	0.003	0.003	0.000	0.000	0.000
98	A	231	ASN	0	-0.034	-0.012	30.626	0.005	0.005	0.000	0.000	0.000
99	A	232	ALA	0	-0.002	0.014	33.740	0.002	0.002	0.000	0.000	0.000
100	A	233	LEU	0	-0.042	-0.012	35.103	0.001	0.001	0.000	0.000	0.000
101	A	234	LEU	0	-0.009	-0.010	33.041	0.002	0.002	0.000	0.000	0.000
102	A	235	ARG	1	0.754	0.878	31.449	0.004	0.004	0.000	0.000	0.000
103	A	236	PRO	0	0.014	0.018	37.959	-0.001	-0.001	0.000	0.000	0.000
104	A	237	NME	0	-0.009	0.007	40.519	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:ACE )