FMO DATABASE

FMODB ID: 39NQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-792213.360675
FMO2-HF: Nuclear repulsion	751436.572168
FMO2-HF: Total energy	-40776.788507
FMO2-MP2: Total energy	-40895.881303

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.
-28.749	-15.674	22.569	-10.325	-25.318	-0.071

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 : -0.040 / q_NPA : -0.009

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	A	3	LEU	0	0.008	0.010	3.875	-0.154	1.488	-0.013	-0.659	-0.970	0.002
4	A	4	ILE	0	-0.040	-0.019	5.676	0.163	0.163	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.005	-0.020	8.819	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.030	0.011	9.593	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	LYN	0	0.067	0.065	11.438	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.049	0.043	12.825	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.006	-0.006	9.790	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	LYN	0	-0.053	-0.018	13.473	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	ASH	0	0.022	-0.030	16.149	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.026	-0.011	15.921	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.001	-0.009	16.671	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.921	-0.976	18.544	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.897	0.957	21.192	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.006	-0.004	19.734	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.006	-0.021	21.270	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.044	0.022	22.931	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.038	-0.028	19.056	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.947	1.006	18.174	0.142	0.142	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.018	-0.022	17.309	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.839	-0.911	16.086	-0.618	-0.618	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	-0.004	13.869	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.009	-0.002	12.491	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.020	0.010	12.184	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	0.010	8.368	-0.309	-0.309	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.049	0.008	7.701	-0.366	-0.366	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.028	7.143	-0.707	-0.707	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.006	-0.014	7.475	-0.375	-0.375	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.026	-0.021	2.374	-1.084	-0.758	1.521	-0.357	-1.490	0.000
31	A	31	ALA	0	-0.011	0.004	2.396	-6.512	-5.035	1.563	-1.223	-1.817	-0.016
32	A	32	LYS	1	0.822	0.910	3.387	0.881	1.533	0.014	-0.337	-0.329	-0.003
33	A	33	GLY	0	0.007	0.024	4.820	0.823	0.823	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.012	0.009	2.918	-6.305	-3.895	0.676	-1.189	-1.898	-0.008
35	A	35	PHE	0	0.011	-0.009	2.417	0.116	2.114	1.399	-0.723	-2.674	0.001
36	A	36	LYS	1	1.001	1.014	3.447	0.216	0.817	0.056	-0.240	-0.417	-0.002
37	A	37	LYS	1	0.876	0.927	6.213	0.698	0.698	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.058	0.026	6.319	-0.399	-0.399	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.799	-0.888	7.446	-0.451	-0.451	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.067	-0.038	6.438	-0.199	-0.199	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.009	-0.003	3.576	-0.497	-0.068	0.009	-0.071	-0.366	0.000
42	A	42	LYS	1	0.855	0.915	6.599	0.401	0.401	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.014	0.011	10.265	0.074	0.074	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.021	-0.006	8.204	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.006	-0.017	5.997	0.145	0.145	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.068	0.056	10.926	0.073	0.073	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.046	-0.039	13.364	0.086	0.086	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.048	0.002	7.699	0.082	0.082	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.838	-0.916	11.673	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.035	-0.021	11.953	0.073	0.073	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.010	-0.020	13.235	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.942	0.955	15.321	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.019	0.002	18.043	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.013	0.022	15.246	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.731	-0.858	13.047	0.652	0.652	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.817	0.895	8.753	-0.708	-0.708	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.018	-0.019	9.558	0.333	0.333	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.011	-0.001	7.887	-0.138	-0.138	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.019	0.000	10.855	0.056	0.056	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.014	-0.013	6.411	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.013	-0.005	12.450	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.018	0.003	13.914	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.058	0.022	15.860	0.050	0.050	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.035	0.020	18.908	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.073	-0.038	18.607	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.835	-0.895	19.865	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.054	-0.022	17.734	0.037	0.037	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.853	0.920	16.308	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.015	-0.014	10.815	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.035	0.039	12.577	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.016	-0.020	7.678	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.037	0.012	8.837	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.003	-0.013	3.047	-0.092	0.083	1.671	-0.339	-1.507	0.003
74	A	74	PHE	0	-0.020	-0.011	4.588	-1.934	-1.701	0.001	-0.062	-0.172	0.000
75	A	75	PHE	0	0.059	0.016	2.198	-0.128	1.360	1.176	-0.960	-1.704	-0.003
76	A	76	GLU	-1	-0.890	-0.935	3.271	0.508	0.320	-0.005	0.400	-0.206	0.000
77	A	77	SER	0	-0.063	-0.035	5.977	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.018	-0.015	2.351	-8.096	-5.230	4.619	-2.474	-5.012	-0.025
79	A	79	LYS	1	0.904	0.957	2.308	-0.852	-2.763	6.482	-1.210	-3.361	-0.022
80	A	80	CYS	0	-0.020	-0.019	2.353	-0.909	-0.037	3.373	-0.964	-3.280	0.001
81	A	81	TYR	0	0.012	0.010	4.238	-1.905	-1.900	0.027	0.083	-0.115	0.001
82	A	82	ILE	0	0.049	0.011	7.187	0.027	0.027	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.913	0.963	9.491	-0.662	-0.662	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.917	-0.958	12.991	0.121	0.121	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.017	-0.008	13.778	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.023	0.017	16.205	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.030	-0.026	19.379	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.040	0.018	21.814	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.827	0.905	22.728	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.801	-0.873	23.140	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.045	0.014	17.906	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.801	-0.896	22.133	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.024	-0.020	25.027	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.046	0.027	18.360	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.022	-0.018	20.587	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.044	-0.033	23.119	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.018	0.007	25.591	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.066	-0.021	21.988	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.924	0.970	23.085	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.022	0.007	22.908	-0.002	-0.002	0.000	0.000	0.000	0.000

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