FMO DATABASE

FMODB ID: Z6G3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-752533.399905
FMO2-HF: Nuclear repulsion	707101.922756
FMO2-HF: Total energy	-45431.477149
FMO2-MP2: Total energy	-45562.744109

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.
-3.349	-0.535	0.228	-1.031	-2.011	0.002

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 : 0.017 / q_NPA : 0.000

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

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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	0.009	0.026	3.801	-1.710	-0.364	-0.013	-0.669	-0.663	0.004
4	B	6	ASP	-1	-0.841	-0.935	3.047	-2.484	-1.831	0.045	-0.127	-0.572	-0.001
5	B	7	ILE	0	-0.046	-0.024	2.834	0.008	0.823	0.196	-0.235	-0.776	-0.001
6	B	8	LEU	0	-0.033	-0.022	5.577	0.549	0.549	0.000	0.000	0.000	0.000
7	B	9	GLN	0	-0.004	0.010	7.931	0.325	0.325	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.025	-0.018	8.295	0.169	0.169	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.021	0.011	9.883	0.131	0.131	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.905	-0.951	11.765	-0.169	-0.169	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.900	0.964	13.080	0.370	0.370	0.000	0.000	0.000	0.000
12	B	14	LEU	0	-0.009	-0.013	14.211	0.050	0.050	0.000	0.000	0.000	0.000
13	B	15	THR	0	0.004	-0.003	15.738	0.053	0.053	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.032	-0.015	17.676	0.032	0.032	0.000	0.000	0.000	0.000
15	B	17	VAL	0	-0.097	-0.049	18.999	0.023	0.023	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.001	0.008	20.260	0.023	0.023	0.000	0.000	0.000	0.000
17	B	19	PRO	0	0.019	0.008	20.960	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	20	PHE	0	0.048	-0.005	22.973	0.002	0.002	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.018	0.029	18.093	0.005	0.005	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.014	0.006	18.950	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.036	-0.024	19.917	0.014	0.014	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.027	0.027	23.418	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	25	GLN	0	-0.040	-0.030	25.341	0.013	0.013	0.000	0.000	0.000	0.000
24	B	26	ASN	0	-0.030	-0.032	29.465	0.010	0.010	0.000	0.000	0.000	0.000
25	B	27	GLU	-1	-0.838	-0.924	31.424	-0.058	-0.058	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.928	-0.944	31.841	-0.085	-0.085	0.000	0.000	0.000	0.000
27	B	29	GLN	0	0.001	0.006	27.062	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	30	TYR	0	-0.016	-0.014	28.616	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	31	THR	0	0.018	0.004	30.413	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	GLN	0	0.011	-0.001	27.530	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	33	ALA	0	-0.032	-0.016	26.124	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	34	LEU	0	0.017	-0.004	27.098	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.943	-0.963	29.562	-0.104	-0.104	0.000	0.000	0.000	0.000
34	B	36	LEU	0	-0.068	-0.029	21.906	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	37	VAL	0	0.003	-0.014	25.697	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	38	ASP	-1	-0.915	-0.943	27.012	-0.094	-0.094	0.000	0.000	0.000	0.000
37	B	39	HIS	0	-0.018	-0.007	25.381	0.007	0.007	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.082	-0.046	21.793	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	41	LEU	0	0.025	0.016	25.727	0.000	0.000	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.013	-0.012	28.189	0.004	0.004	0.000	0.000	0.000	0.000
41	B	43	ASN	0	-0.121	-0.049	27.433	0.008	0.008	0.000	0.000	0.000	0.000
42	B	44	ASP	-1	-0.953	-1.003	22.131	-0.205	-0.205	0.000	0.000	0.000	0.000
43	B	45	PRO	0	-0.018	0.000	24.597	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.912	-0.950	21.458	-0.156	-0.156	0.000	0.000	0.000	0.000
45	B	47	ASN	0	-0.071	-0.024	18.511	-0.046	-0.046	0.000	0.000	0.000	0.000
46	B	48	PRO	0	0.014	-0.009	14.689	0.003	0.003	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.019	-0.016	15.528	0.005	0.005	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.053	0.034	18.002	0.016	0.016	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.834	-0.906	18.610	-0.159	-0.159	0.000	0.000	0.000	0.000
50	B	52	LEU	0	-0.071	-0.039	15.979	0.015	0.015	0.000	0.000	0.000	0.000
51	B	53	VAL	0	0.000	-0.010	19.049	0.017	0.017	0.000	0.000	0.000	0.000
52	B	54	CYS	0	-0.002	0.003	22.086	0.020	0.020	0.000	0.000	0.000	0.000
53	B	55	ALA	0	-0.023	0.001	21.215	0.016	0.016	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.815	0.905	19.200	0.155	0.155	0.000	0.000	0.000	0.000
55	B	57	ILE	0	0.029	0.014	24.111	0.010	0.010	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.021	-0.011	26.629	0.010	0.010	0.000	0.000	0.000	0.000
57	B	59	ALA	0	-0.040	-0.021	25.816	0.008	0.008	0.000	0.000	0.000	0.000
58	B	60	TRP	0	-0.016	-0.014	27.802	0.008	0.008	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.855	-0.933	29.924	-0.060	-0.060	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-1.008	-0.986	31.332	-0.028	-0.028	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.087	-0.051	31.544	0.005	0.005	0.000	0.000	0.000	0.000
62	B	64	ALA	0	0.033	0.028	34.086	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	PRO	0	-0.042	-0.042	35.427	0.003	0.003	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.922	-0.964	36.992	-0.049	-0.049	0.000	0.000	0.000	0.000
65	B	67	PHE	0	0.039	0.033	35.495	0.002	0.002	0.000	0.000	0.000	0.000
66	B	68	ALA	0	-0.007	0.008	38.935	0.002	0.002	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.958	-0.989	40.770	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	70	PHE	0	-0.011	-0.007	39.070	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	ASN	0	0.067	0.021	36.116	0.000	0.000	0.000	0.000	0.000	0.000
70	B	72	ALA	0	-0.027	0.006	40.222	0.002	0.002	0.000	0.000	0.000	0.000
71	B	73	MET	0	-0.050	-0.035	43.079	0.002	0.002	0.000	0.000	0.000	0.000
72	B	74	ALA	0	-0.008	0.003	40.327	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	GLN	0	-0.012	-0.009	40.394	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ALA	0	-0.073	-0.023	41.957	0.002	0.002	0.000	0.000	0.000	0.000
75	B	77	MET	0	-0.042	-0.016	45.015	0.002	0.002	0.000	0.000	0.000	0.000
76	B	78	PRO	0	0.042	0.048	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.033	-0.059	43.414	0.001	0.001	0.000	0.000	0.000	0.000
78	B	80	GLY	0	0.014	0.004	43.253	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	81	ILE	0	0.018	-0.002	46.572	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	82	ALA	0	0.088	0.056	44.623	0.000	0.000	0.000	0.000	0.000	0.000
81	B	83	VAL	0	0.030	0.020	44.421	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	84	ILE	0	-0.019	-0.016	46.988	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	ARG	1	0.943	0.954	49.337	0.019	0.019	0.000	0.000	0.000	0.000
84	B	86	THR	0	0.026	0.014	45.979	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.049	-0.017	48.889	0.000	0.000	0.000	0.000	0.000	0.000
86	B	88	MET	0	-0.062	-0.025	51.170	0.000	0.000	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.880	-0.920	50.818	-0.027	-0.027	0.000	0.000	0.000	0.000
88	B	90	GLN	0	-0.037	-0.019	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	91	TYR	0	-0.099	-0.062	50.856	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	GLY	0	0.030	0.040	55.086	0.001	0.001	0.000	0.000	0.000	0.000
91	B	93	LEU	0	-0.096	-0.053	56.381	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	THR	0	-0.018	-0.010	58.144	0.000	0.000	0.000	0.000	0.000	0.000
93	B	105	SER	0	0.014	-0.050	63.268	0.000	0.000	0.000	0.000	0.000	0.000
94	B	106	MET	0	0.030	0.064	60.916	0.000	0.000	0.000	0.000	0.000	0.000
95	B	107	VAL	0	-0.037	-0.029	57.326	0.000	0.000	0.000	0.000	0.000	0.000
96	B	108	SER	0	0.220	0.025	57.723	0.000	0.000	0.000	0.000	0.000	0.000
97	B	109	ARG	1	0.936	0.939	58.031	0.006	0.006	0.000	0.000	0.000	0.000
98	B	110	VAL	0	-0.093	0.067	53.983	0.001	0.001	0.000	0.000	0.000	0.000
99	B	111	LEU	0	0.021	0.022	52.999	0.000	0.000	0.000	0.000	0.000	0.000
100	B	112	SER	0	-0.026	-0.013	52.314	0.000	0.000	0.000	0.000	0.000	0.000
101	B	113	GLY	0	0.012	0.006	54.377	0.001	0.001	0.000	0.000	0.000	0.000
102	B	114	LYS	1	0.886	0.940	56.485	0.006	0.006	0.000	0.000	0.000	0.000
103	B	115	ARG	1	0.997	1.001	50.206	0.001	0.001	0.000	0.000	0.000	0.000
104	B	116	LYN	0	0.016	0.018	48.556	0.000	0.000	0.000	0.000	0.000	0.000
105	B	117	LEU	0	-0.072	-0.035	52.107	0.001	0.001	0.000	0.000	0.000	0.000
106	B	118	THR	0	0.014	0.001	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	119	LEU	0	0.013	-0.003	50.956	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	120	GLU	-1	-0.943	-0.947	52.892	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	121	HIS	0	0.093	0.041	49.729	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	122	ALA	0	-0.071	-0.109	50.615	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	123	LYS	1	1.026	1.066	51.773	0.013	0.013	0.000	0.000	0.000	0.000
112	B	124	LYS	1	0.907	0.960	50.546	0.017	0.017	0.000	0.000	0.000	0.000
113	B	125	LEU	0	0.075	0.044	44.672	0.000	0.000	0.000	0.000	0.000	0.000
114	B	126	ALA	0	0.017	0.015	45.915	0.001	0.001	0.000	0.000	0.000	0.000
115	B	127	THR	0	0.027	0.002	42.986	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	128	ARG	1	0.888	0.960	41.480	0.025	0.025	0.000	0.000	0.000	0.000
117	B	129	PHE	0	0.041	-0.005	43.701	0.000	0.000	0.000	0.000	0.000	0.000
118	B	130	GLY	0	0.023	0.030	42.017	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)