FMO DATABASE

FMODB ID: R9KR8

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	OptHSide
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	-751766.924295
FMO2-HF: Nuclear repulsion	706333.495797
FMO2-HF: Total energy	-45433.428497
FMO2-MP2: Total energy	-45564.473297

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.
-3.056	-0.391	0.405	-1.019	-2.052	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 : 0.011 / q_NPA : -0.004

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	0.015	0.030	3.801	-1.645	-0.344	-0.011	-0.643	-0.647	0.003
4	B	6	ASP	-1	-0.841	-0.936	3.210	-2.095	-1.545	0.023	-0.092	-0.481	0.000
5	B	7	ILE	0	-0.040	-0.020	2.580	-0.117	0.697	0.393	-0.284	-0.924	-0.001
6	B	8	LEU	0	-0.028	-0.022	5.705	0.519	0.519	0.000	0.000	0.000	0.000
7	B	9	GLN	0	-0.016	0.007	8.035	0.324	0.324	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.018	-0.013	8.389	0.161	0.161	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.023	0.011	9.975	0.123	0.123	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.910	-0.950	11.889	-0.151	-0.151	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.915	0.965	13.172	0.350	0.350	0.000	0.000	0.000	0.000
12	B	14	LEU	0	-0.018	-0.014	14.295	0.047	0.047	0.000	0.000	0.000	0.000
13	B	15	THR	0	-0.001	-0.010	15.790	0.050	0.050	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.036	-0.015	17.765	0.030	0.030	0.000	0.000	0.000	0.000
15	B	17	VAL	0	-0.100	-0.051	19.112	0.021	0.021	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.007	0.013	20.343	0.021	0.021	0.000	0.000	0.000	0.000
17	B	19	PRO	0	0.014	0.007	21.081	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	20	PHE	0	0.041	0.001	23.097	0.001	0.001	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.020	0.027	18.463	0.005	0.005	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.009	0.004	19.075	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.036	-0.020	20.039	0.014	0.014	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.030	0.032	23.536	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	25	GLN	0	-0.030	-0.021	25.376	0.016	0.016	0.000	0.000	0.000	0.000
24	B	26	ASN	0	-0.046	-0.038	29.588	0.004	0.004	0.000	0.000	0.000	0.000
25	B	27	GLU	-1	-0.822	-0.916	31.541	-0.054	-0.054	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.896	-0.917	31.819	-0.082	-0.082	0.000	0.000	0.000	0.000
27	B	29	GLN	0	0.002	-0.004	26.880	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	30	TYR	0	-0.024	-0.042	28.728	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	31	THR	0	0.010	-0.002	30.519	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	GLN	0	-0.036	-0.037	27.791	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	33	ALA	0	-0.026	-0.015	26.235	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	34	LEU	0	0.013	-0.005	27.201	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.949	-0.965	29.701	-0.099	-0.099	0.000	0.000	0.000	0.000
34	B	36	LEU	0	-0.068	-0.029	21.821	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	37	VAL	0	0.011	-0.004	25.490	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	38	ASP	-1	-0.925	-0.950	27.093	-0.091	-0.091	0.000	0.000	0.000	0.000
37	B	39	HIS	0	0.000	-0.001	25.368	0.007	0.007	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.056	-0.037	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	41	LEU	0	0.019	0.011	25.792	0.000	0.000	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.047	-0.017	28.247	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	ASN	0	-0.140	-0.064	27.491	0.006	0.006	0.000	0.000	0.000	0.000
42	B	44	ASP	-1	-0.916	-0.969	21.791	-0.206	-0.206	0.000	0.000	0.000	0.000
43	B	45	PRO	0	0.026	0.020	24.648	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.949	-0.971	21.592	-0.147	-0.147	0.000	0.000	0.000	0.000
45	B	47	ASN	0	-0.082	-0.036	18.702	-0.042	-0.042	0.000	0.000	0.000	0.000
46	B	48	PRO	0	0.011	-0.013	14.783	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.031	-0.022	15.293	0.003	0.003	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.065	0.042	18.077	0.016	0.016	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.840	-0.910	18.703	-0.150	-0.150	0.000	0.000	0.000	0.000
50	B	52	LEU	0	-0.088	-0.045	15.703	0.015	0.015	0.000	0.000	0.000	0.000
51	B	53	VAL	0	0.001	-0.011	19.133	0.017	0.017	0.000	0.000	0.000	0.000
52	B	54	CYS	0	0.020	0.013	22.177	0.019	0.019	0.000	0.000	0.000	0.000
53	B	55	ALA	0	-0.028	0.006	21.273	0.015	0.015	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.803	0.896	18.925	0.154	0.154	0.000	0.000	0.000	0.000
55	B	57	ILE	0	0.026	0.013	24.211	0.010	0.010	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.030	-0.027	26.784	0.010	0.010	0.000	0.000	0.000	0.000
57	B	59	ALA	0	-0.038	-0.019	25.881	0.008	0.008	0.000	0.000	0.000	0.000
58	B	60	TRP	0	-0.023	-0.013	27.899	0.008	0.008	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.816	-0.895	30.028	-0.060	-0.060	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-1.013	-0.993	30.997	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.073	-0.043	31.510	0.004	0.004	0.000	0.000	0.000	0.000
62	B	64	ALA	0	0.022	0.032	34.203	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	PRO	0	-0.025	-0.036	35.534	0.003	0.003	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.921	-0.967	36.473	-0.048	-0.048	0.000	0.000	0.000	0.000
65	B	67	PHE	0	0.040	0.030	35.555	0.002	0.002	0.000	0.000	0.000	0.000
66	B	68	ALA	0	-0.003	0.013	39.035	0.002	0.002	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.956	-0.986	40.869	-0.021	-0.021	0.000	0.000	0.000	0.000
68	B	70	PHE	0	-0.016	-0.011	38.757	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	ASN	0	0.054	0.017	36.241	0.000	0.000	0.000	0.000	0.000	0.000
70	B	72	ALA	0	-0.018	0.008	40.310	0.002	0.002	0.000	0.000	0.000	0.000
71	B	73	MET	0	-0.044	-0.033	43.090	0.002	0.002	0.000	0.000	0.000	0.000
72	B	74	ALA	0	-0.009	0.004	40.404	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	GLN	0	-0.026	-0.008	40.233	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ALA	0	-0.058	-0.023	41.960	0.002	0.002	0.000	0.000	0.000	0.000
75	B	77	MET	0	-0.024	0.001	44.967	0.002	0.002	0.000	0.000	0.000	0.000
76	B	78	PRO	0	0.042	0.038	43.577	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.032	-0.050	43.415	0.001	0.001	0.000	0.000	0.000	0.000
78	B	80	GLY	0	0.015	0.009	43.255	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	81	ILE	0	0.007	-0.002	46.574	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	82	ALA	0	0.094	0.054	44.645	0.000	0.000	0.000	0.000	0.000	0.000
81	B	83	VAL	0	0.028	0.025	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	84	ILE	0	-0.019	-0.010	47.035	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	ARG	1	0.912	0.929	49.358	0.018	0.018	0.000	0.000	0.000	0.000
84	B	86	THR	0	0.029	0.005	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.041	-0.012	48.941	0.000	0.000	0.000	0.000	0.000	0.000
86	B	88	MET	0	-0.067	-0.027	51.215	0.000	0.000	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.856	-0.905	50.578	-0.027	-0.027	0.000	0.000	0.000	0.000
88	B	90	GLN	0	-0.052	-0.032	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	91	TYR	0	-0.104	-0.065	51.626	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	GLY	0	0.025	0.036	55.130	0.001	0.001	0.000	0.000	0.000	0.000
91	B	93	LEU	0	-0.098	-0.052	56.297	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	THR	0	-0.011	-0.007	58.198	0.000	0.000	0.000	0.000	0.000	0.000
93	B	105	SER	0	0.032	0.002	63.179	0.000	0.000	0.000	0.000	0.000	0.000
94	B	106	MET	0	0.041	0.030	60.747	0.000	0.000	0.000	0.000	0.000	0.000
95	B	107	VAL	0	0.030	0.015	57.429	0.000	0.000	0.000	0.000	0.000	0.000
96	B	108	SER	0	0.038	0.026	57.724	0.000	0.000	0.000	0.000	0.000	0.000
97	B	109	ARG	1	0.931	0.937	58.033	0.006	0.006	0.000	0.000	0.000	0.000
98	B	110	VAL	0	-0.034	-0.014	54.173	0.001	0.001	0.000	0.000	0.000	0.000
99	B	111	LEU	0	-0.046	-0.008	52.139	0.000	0.000	0.000	0.000	0.000	0.000
100	B	112	SER	0	0.051	0.022	52.316	0.000	0.000	0.000	0.000	0.000	0.000
101	B	113	GLY	0	0.017	0.015	54.379	0.001	0.001	0.000	0.000	0.000	0.000
102	B	114	LYS	1	0.890	0.944	56.496	0.006	0.006	0.000	0.000	0.000	0.000
103	B	115	ARG	1	0.989	0.998	50.559	0.001	0.001	0.000	0.000	0.000	0.000
104	B	116	LYN	0	0.044	0.019	49.405	0.000	0.000	0.000	0.000	0.000	0.000
105	B	117	LEU	0	-0.060	-0.024	52.108	0.001	0.001	0.000	0.000	0.000	0.000
106	B	118	THR	0	0.039	0.012	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	119	LEU	0	-0.009	-0.009	50.957	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	120	GLU	-1	-0.939	-0.963	53.332	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	121	HIS	0	0.071	0.031	49.652	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	122	ALA	0	-0.069	-0.025	50.614	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	123	LYS	1	1.054	0.989	51.849	0.013	0.013	0.000	0.000	0.000	0.000
112	B	124	LYS	1	0.921	0.974	50.488	0.018	0.018	0.000	0.000	0.000	0.000
113	B	125	LEU	0	0.068	0.044	45.010	0.000	0.000	0.000	0.000	0.000	0.000
114	B	126	ALA	0	-0.007	0.024	45.926	0.001	0.001	0.000	0.000	0.000	0.000
115	B	127	THR	0	0.057	0.002	42.987	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	128	ARG	1	0.854	0.937	41.506	0.024	0.024	0.000	0.000	0.000	0.000
117	B	129	PHE	0	0.019	0.000	43.701	0.000	0.000	0.000	0.000	0.000	0.000
118	B	130	GLY	0	0.034	0.032	42.096	0.001	0.001	0.000	0.000	0.000	0.000

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