FMO DATABASE

FMODB ID: QY4QY

Calculation Name: 5IFG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IFG

Chain ID: B

ChEMBL ID:

UniProt ID: P67701

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-753321.574165
FMO2-HF: Nuclear repulsion	707887.42717
FMO2-HF: Total energy	-45434.146995
FMO2-MP2: Total energy	-45565.125436

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(B:3:ALA)

Summations of interaction energy for fragment #1(B:3: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.
-2.842	-0.261	0.829	-1.04	-2.371	-0.001

Interaction energy analysis for fragmet #1(B:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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	B	5	ALA	0	0.013	0.015	3.706	-1.578	-0.516	0.016	-0.522	-0.556	0.002
4	B	6	ASP	-1	-0.832	-0.918	3.032	-1.923	-1.356	0.052	-0.116	-0.503	-0.001
5	B	7	ILE	0	-0.031	-0.020	2.463	-0.135	0.711	0.762	-0.395	-1.214	-0.002
6	B	8	LEU	0	-0.028	-0.015	5.275	0.464	0.570	-0.001	-0.007	-0.098	0.000
7	B	9	GLN	0	-0.027	-0.004	7.695	0.365	0.365	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.012	-0.008	7.727	0.178	0.178	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.027	0.015	9.360	0.136	0.136	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.913	-0.946	11.469	-0.184	-0.184	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.908	0.961	12.441	0.383	0.383	0.000	0.000	0.000	0.000
12	B	14	LEU	0	-0.015	-0.009	13.570	0.049	0.049	0.000	0.000	0.000	0.000
13	B	15	THR	0	0.016	-0.008	15.363	0.057	0.057	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.033	-0.025	17.129	0.034	0.034	0.000	0.000	0.000	0.000
15	B	17	VAL	0	-0.110	-0.053	18.531	0.022	0.022	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.018	0.019	19.744	0.022	0.022	0.000	0.000	0.000	0.000
17	B	19	PRO	0	0.032	0.020	20.696	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	20	PHE	0	0.047	0.013	22.380	0.001	0.001	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.007	0.005	18.067	0.005	0.005	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.027	-0.005	18.738	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.014	-0.016	19.743	0.010	0.010	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.005	0.031	23.115	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	25	GLN	0	-0.046	-0.032	25.151	0.018	0.018	0.000	0.000	0.000	0.000
24	B	26	ASN	0	-0.038	-0.033	28.901	0.003	0.003	0.000	0.000	0.000	0.000
25	B	27	GLU	-1	-0.834	-0.920	31.062	-0.062	-0.062	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.891	-0.909	30.973	-0.092	-0.092	0.000	0.000	0.000	0.000
27	B	29	GLN	0	0.007	-0.005	26.434	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	30	TYR	0	-0.046	-0.050	27.920	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	31	THR	0	0.013	0.000	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	GLN	0	-0.044	-0.045	27.060	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	33	ALA	0	-0.016	-0.009	25.715	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	34	LEU	0	0.005	-0.002	26.690	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.938	-0.965	29.038	-0.107	-0.107	0.000	0.000	0.000	0.000
34	B	36	LEU	0	-0.060	-0.021	21.200	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	37	VAL	0	0.012	-0.006	25.112	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	38	ASP	-1	-0.918	-0.946	26.698	-0.094	-0.094	0.000	0.000	0.000	0.000
37	B	39	HIS	0	0.010	0.002	24.608	0.007	0.007	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.019	-0.012	21.435	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	41	LEU	0	-0.002	-0.006	25.398	0.002	0.002	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.052	-0.014	28.053	0.006	0.006	0.000	0.000	0.000	0.000
41	B	43	ASN	0	-0.152	-0.079	26.885	0.007	0.007	0.000	0.000	0.000	0.000
42	B	44	ASP	-1	-0.924	-0.962	21.131	-0.212	-0.212	0.000	0.000	0.000	0.000
43	B	45	PRO	0	0.003	-0.006	23.474	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.933	-0.957	21.129	-0.143	-0.143	0.000	0.000	0.000	0.000
45	B	47	ASN	0	-0.055	-0.021	18.304	-0.042	-0.042	0.000	0.000	0.000	0.000
46	B	48	PRO	0	0.000	-0.019	14.257	0.003	0.003	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.052	-0.024	14.453	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.051	0.030	17.525	0.017	0.017	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.854	-0.923	18.448	-0.155	-0.155	0.000	0.000	0.000	0.000
50	B	52	LEU	0	-0.078	-0.034	15.199	0.013	0.013	0.000	0.000	0.000	0.000
51	B	53	VAL	0	0.025	-0.003	18.638	0.015	0.015	0.000	0.000	0.000	0.000
52	B	54	CYS	0	0.012	0.010	21.833	0.019	0.019	0.000	0.000	0.000	0.000
53	B	55	ALA	0	-0.025	0.006	20.915	0.016	0.016	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.790	0.893	18.140	0.189	0.189	0.000	0.000	0.000	0.000
55	B	57	ILE	0	0.034	0.019	23.905	0.010	0.010	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.030	-0.021	26.405	0.011	0.011	0.000	0.000	0.000	0.000
57	B	59	ALA	0	-0.008	-0.004	25.792	0.008	0.008	0.000	0.000	0.000	0.000
58	B	60	TRP	0	-0.040	-0.007	27.753	0.007	0.007	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.821	-0.901	29.927	-0.067	-0.067	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.997	-0.986	30.387	-0.035	-0.035	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.099	-0.070	31.110	0.006	0.006	0.000	0.000	0.000	0.000
62	B	64	ALA	0	0.035	0.035	33.615	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	PRO	0	-0.029	-0.042	35.163	0.003	0.003	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.882	-0.939	35.525	-0.057	-0.057	0.000	0.000	0.000	0.000
65	B	67	PHE	0	0.054	0.033	34.947	0.002	0.002	0.000	0.000	0.000	0.000
66	B	68	ALA	0	-0.027	0.005	38.565	0.003	0.003	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.950	-0.982	40.324	-0.026	-0.026	0.000	0.000	0.000	0.000
68	B	70	PHE	0	-0.003	0.002	38.232	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	ASN	0	0.022	-0.004	35.768	0.001	0.001	0.000	0.000	0.000	0.000
70	B	72	ALA	0	-0.018	-0.002	39.743	0.002	0.002	0.000	0.000	0.000	0.000
71	B	73	MET	0	-0.056	-0.042	42.909	0.002	0.002	0.000	0.000	0.000	0.000
72	B	74	ALA	0	-0.007	0.005	40.207	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	GLN	0	-0.038	-0.016	39.867	0.001	0.001	0.000	0.000	0.000	0.000
74	B	76	ALA	0	-0.039	-0.011	42.111	0.003	0.003	0.000	0.000	0.000	0.000
75	B	77	MET	0	-0.049	-0.013	44.637	0.002	0.002	0.000	0.000	0.000	0.000
76	B	78	PRO	0	0.058	0.036	43.099	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.021	-0.027	42.758	0.001	0.001	0.000	0.000	0.000	0.000
78	B	80	GLY	0	-0.014	-0.003	42.788	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	81	ILE	0	-0.005	-0.015	46.212	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	82	ALA	0	0.083	0.040	44.342	0.000	0.000	0.000	0.000	0.000	0.000
81	B	83	VAL	0	0.018	0.027	43.897	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	84	ILE	0	-0.016	-0.013	46.546	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	ARG	1	0.925	0.941	49.150	0.020	0.020	0.000	0.000	0.000	0.000
84	B	86	THR	0	0.036	0.016	45.469	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.043	-0.022	48.513	0.000	0.000	0.000	0.000	0.000	0.000
86	B	88	MET	0	-0.077	-0.040	50.889	0.001	0.001	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.855	-0.909	50.185	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	90	GLN	0	-0.022	-0.022	48.011	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	91	TYR	0	-0.106	-0.053	51.211	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	GLY	0	0.026	0.029	54.819	0.001	0.001	0.000	0.000	0.000	0.000
91	B	93	LEU	0	-0.102	-0.047	55.906	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	THR	0	-0.010	-0.009	57.675	0.000	0.000	0.000	0.000	0.000	0.000
93	B	105	SER	0	0.089	0.034	63.198	0.000	0.000	0.000	0.000	0.000	0.000
94	B	106	MET	0	0.014	0.020	60.863	0.000	0.000	0.000	0.000	0.000	0.000
95	B	107	VAL	0	0.038	0.024	56.813	0.000	0.000	0.000	0.000	0.000	0.000
96	B	108	SER	0	0.006	-0.011	57.361	0.000	0.000	0.000	0.000	0.000	0.000
97	B	109	ARG	1	0.963	0.960	57.712	0.007	0.007	0.000	0.000	0.000	0.000
98	B	110	VAL	0	-0.029	-0.022	54.094	0.001	0.001	0.000	0.000	0.000	0.000
99	B	111	LEU	0	-0.052	-0.018	52.234	0.000	0.000	0.000	0.000	0.000	0.000
100	B	112	SER	0	0.013	0.010	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	113	GLY	0	0.027	0.031	54.021	0.001	0.001	0.000	0.000	0.000	0.000
102	B	114	LYS	1	0.834	0.913	56.000	0.009	0.009	0.000	0.000	0.000	0.000
103	B	115	ARG	1	0.989	1.001	50.797	0.003	0.003	0.000	0.000	0.000	0.000
104	B	116	LYN	0	0.071	0.037	49.091	0.000	0.000	0.000	0.000	0.000	0.000
105	B	117	LEU	0	-0.061	-0.036	52.221	0.001	0.001	0.000	0.000	0.000	0.000
106	B	118	THR	0	0.061	0.013	48.538	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	119	LEU	0	0.003	0.000	50.830	0.000	0.000	0.000	0.000	0.000	0.000
108	B	120	GLU	-1	-0.905	-0.938	53.224	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	121	HIS	0	0.003	0.000	49.323	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	122	ALA	0	-0.023	-0.012	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	123	LYS	1	1.039	0.986	51.444	0.013	0.013	0.000	0.000	0.000	0.000
112	B	124	LYS	1	0.916	0.979	50.613	0.019	0.019	0.000	0.000	0.000	0.000
113	B	125	LEU	0	0.059	0.039	45.032	0.000	0.000	0.000	0.000	0.000	0.000
114	B	126	ALA	0	0.035	0.039	46.121	0.000	0.000	0.000	0.000	0.000	0.000
115	B	127	THR	0	0.009	-0.018	43.028	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	128	ARG	1	0.874	0.949	41.180	0.024	0.024	0.000	0.000	0.000	0.000
117	B	129	PHE	0	0.028	0.011	43.510	0.000	0.000	0.000	0.000	0.000	0.000
118	B	130	GLY	0	0.031	0.030	42.545	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ALA)