FMO DATABASE

FMODB ID: LZLJ9

Calculation Name: 5IFG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IFG

Chain ID: A

ChEMBL ID:

UniProt ID: P67701

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793555.15711
FMO2-HF: Nuclear repulsion	752777.944618
FMO2-HF: Total energy	-40777.212493
FMO2-MP2: Total energy	-40896.311452

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-30.748	-17.434	24.5	-10.504	-27.308	-0.073

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.014

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	3	LEU	0	-0.007	-0.007	3.873	-0.029	1.661	-0.012	-0.662	-1.015	0.002
4	A	4	ILE	0	-0.006	-0.007	5.554	0.122	0.122	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.041	-0.036	8.558	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.038	0.015	9.518	0.052	0.052	0.000	0.000	0.000	0.000
7	A	7	LYN	0	0.025	0.018	11.387	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.037	0.026	13.031	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.010	-0.003	9.855	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	LYN	0	-0.058	-0.023	13.527	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	11	ASH	0	0.066	0.021	16.236	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.009	0.004	16.006	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.003	-0.008	16.797	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.937	-0.978	18.641	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.839	0.919	21.216	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.002	-0.007	19.549	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.010	-0.004	21.644	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.001	-0.004	23.260	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.037	-0.023	18.906	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.931	0.979	18.211	0.118	0.118	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.005	-0.024	17.453	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.837	-0.900	16.110	-0.572	-0.572	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.017	-0.006	13.847	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.024	0.005	12.487	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.032	0.024	12.254	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.004	0.018	8.543	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.039	0.004	7.688	-0.383	-0.383	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.038	7.270	-0.602	-0.602	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.019	0.008	7.645	-0.179	-0.179	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.006	-0.012	2.400	-1.239	-0.971	1.629	-0.359	-1.537	0.000
31	A	31	ALA	0	-0.020	-0.012	2.623	-6.107	-4.488	0.654	-0.971	-1.302	-0.013
32	A	32	LYS	1	0.815	0.903	4.705	2.680	2.850	-0.001	-0.013	-0.156	0.000
33	A	33	GLY	0	0.003	0.024	3.923	1.231	1.440	-0.001	-0.043	-0.166	0.000
34	A	34	TYR	0	-0.007	-0.008	2.432	-7.395	-5.173	1.781	-1.687	-2.316	-0.014
35	A	35	PHE	0	0.000	-0.011	2.247	-0.102	1.464	2.812	-1.060	-3.318	0.001
36	A	36	LYS	1	1.002	1.004	3.467	0.181	0.801	0.054	-0.257	-0.417	-0.002
37	A	37	LYS	1	0.878	0.929	6.210	0.780	0.780	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.051	0.038	6.633	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.771	-0.876	7.543	-0.582	-0.582	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.075	-0.045	6.428	-0.230	-0.230	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.017	0.013	3.272	-0.784	-0.156	0.034	-0.116	-0.546	0.000
42	A	42	LYS	1	0.830	0.900	6.610	0.534	0.534	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.019	-0.006	10.231	0.107	0.107	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.021	0.001	8.495	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.000	-0.010	5.874	0.146	0.146	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.088	0.045	10.949	0.107	0.107	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.051	-0.022	13.608	0.067	0.067	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.032	-0.002	7.824	0.082	0.082	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.867	-0.925	11.645	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.014	-0.010	11.860	0.072	0.072	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.000	-0.018	12.858	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.968	0.968	14.931	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.052	-0.007	17.788	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.000	0.008	15.121	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.753	-0.861	12.785	0.560	0.560	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.843	0.898	8.281	-0.550	-0.550	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.015	-0.010	8.866	0.348	0.348	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.049	-0.032	7.811	-0.162	-0.162	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.000	0.004	10.528	0.063	0.063	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.016	0.012	5.960	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.017	-0.009	12.159	0.103	0.103	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.036	0.014	13.749	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.078	0.027	15.721	0.052	0.052	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.013	0.002	19.000	0.037	0.037	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.074	-0.041	18.382	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.814	-0.876	19.910	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.055	-0.018	17.801	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.844	0.920	16.113	0.078	0.078	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.006	-0.001	10.497	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.026	0.012	12.755	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.002	-0.005	7.908	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.043	0.008	8.616	-0.155	-0.155	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	-0.016	3.035	-0.206	0.294	1.305	-0.320	-1.486	0.002
74	A	74	PHE	0	-0.001	-0.005	4.221	-2.035	-1.721	0.003	-0.089	-0.228	0.000
75	A	75	PHE	0	0.033	0.000	2.155	-0.451	0.631	1.414	-0.970	-1.526	0.000
76	A	76	GLU	-1	-0.872	-0.932	3.187	0.786	0.509	-0.005	0.541	-0.259	-0.001
77	A	77	SER	0	-0.071	-0.029	5.389	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.022	-0.004	2.351	-10.721	-7.201	5.371	-2.980	-5.911	-0.028
79	A	79	LYS	1	0.914	0.968	2.534	-1.712	-2.203	4.526	-0.867	-3.167	-0.018
80	A	80	CYS	0	-0.009	-0.004	2.565	-0.639	-0.896	4.901	-0.848	-3.796	-0.003
81	A	81	TYR	0	0.012	0.007	4.239	-1.796	-1.865	0.035	0.197	-0.162	0.001
82	A	82	ILE	0	0.043	0.008	7.117	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.895	0.961	9.357	-0.591	-0.591	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.903	-0.958	12.897	0.112	0.112	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.023	-0.021	13.635	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.050	0.010	16.182	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.034	-0.024	19.383	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.015	0.003	21.777	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.818	0.898	22.635	0.036	0.036	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.728	-0.826	22.902	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.077	0.027	17.411	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.790	-0.883	21.877	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.000	-0.006	24.828	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.044	0.031	18.232	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.024	-0.025	20.131	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.032	-0.014	22.714	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.006	0.000	25.532	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.071	-0.042	21.613	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.913	0.961	23.181	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.011	0.019	22.797	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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