FMO DATABASE

FMODB ID: QY8YY

Calculation Name: 5J2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J2Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X7H4

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-450333.829453
FMO2-HF: Nuclear repulsion	421781.019099
FMO2-HF: Total energy	-28552.810354
FMO2-MP2: Total energy	-28636.4551

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:7:THR)

Summations of interaction energy for fragment #1(A:7:THR)

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.
-1.349	2.508	0.76	-1.652	-2.965	-0.006

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	A	9	PRO	0	-0.006	-0.009	2.482	-2.089	0.397	0.299	-1.125	-1.660	-0.002
4	A	10	GLN	0	0.036	0.020	3.684	-1.226	-0.660	0.015	-0.186	-0.396	-0.001
5	A	11	ASN	0	0.026	0.008	2.456	-0.081	0.724	0.446	-0.341	-0.909	-0.003
6	A	12	MET	0	-0.026	0.000	5.950	0.595	0.595	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.050	0.032	8.986	0.250	0.250	0.000	0.000	0.000	0.000
8	A	14	PHE	0	0.027	0.013	8.359	0.200	0.200	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.960	0.978	8.892	0.449	0.449	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.027	0.033	11.768	0.111	0.111	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.845	0.925	14.288	0.466	0.466	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.009	0.017	14.413	0.056	0.056	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.008	-0.017	15.329	0.059	0.059	0.000	0.000	0.000	0.000
14	A	20	ARG	1	0.787	0.871	17.741	0.284	0.284	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.030	-0.027	19.102	0.028	0.028	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.041	-0.024	19.929	0.024	0.024	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.789	0.864	21.559	0.137	0.137	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.876	0.952	23.823	0.120	0.120	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.724	-0.819	23.552	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.013	-0.010	23.997	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.011	-0.034	20.132	0.017	0.017	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.784	-0.897	23.316	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	29	THR	0	-0.030	0.008	26.087	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	PHE	0	0.024	0.003	17.779	0.005	0.005	0.000	0.000	0.000	0.000
25	A	31	TRP	0	-0.018	-0.017	14.892	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.023	0.012	21.683	0.006	0.006	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.736	0.856	22.539	0.150	0.150	0.000	0.000	0.000	0.000
28	A	34	PHE	0	-0.011	-0.011	18.756	0.005	0.005	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.014	0.018	21.488	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	36	ILE	0	-0.078	-0.027	17.653	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.053	0.021	21.993	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	GLN	0	0.048	0.000	22.605	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.031	-0.016	22.548	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	40	CYS	0	-0.013	0.002	18.395	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.069	0.024	18.316	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.034	-0.022	17.685	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.840	0.895	17.863	0.301	0.301	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.038	0.017	13.822	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.745	-0.832	13.277	-0.403	-0.403	0.000	0.000	0.000	0.000
40	A	46	ASN	0	-0.069	-0.046	14.682	0.018	0.018	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.040	0.031	11.515	0.027	0.027	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.833	-0.861	11.826	-0.461	-0.461	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.012	-0.028	9.530	-0.228	-0.228	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.002	0.011	9.244	0.133	0.133	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.007	0.008	9.789	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.054	0.015	6.874	0.003	0.003	0.000	0.000	0.000	0.000
47	A	53	PRO	0	0.046	0.011	10.564	0.045	0.045	0.000	0.000	0.000	0.000
48	A	54	ILE	0	0.052	0.026	13.596	0.037	0.037	0.000	0.000	0.000	0.000
49	A	55	TYR	0	-0.007	0.005	6.745	0.007	0.007	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.015	-0.001	10.708	0.063	0.063	0.000	0.000	0.000	0.000
51	A	57	LEU	0	0.008	0.009	12.401	0.033	0.033	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.008	-0.010	12.741	0.016	0.016	0.000	0.000	0.000	0.000
53	A	59	HIS	0	-0.064	-0.035	10.861	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	60	PHE	0	0.026	-0.006	12.909	0.028	0.028	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.076	-0.043	16.237	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.071	-0.047	13.465	0.005	0.005	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.880	-0.922	14.749	0.108	0.108	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.013	-0.007	16.564	0.018	0.018	0.000	0.000	0.000	0.000
59	A	65	GLN	0	-0.090	-0.041	17.659	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.031	-0.012	18.996	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	THR	0	0.033	-0.019	21.784	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.752	-0.868	24.535	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.870	0.938	26.083	0.040	0.040	0.000	0.000	0.000	0.000
64	A	70	GLN	0	0.076	0.063	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.009	0.006	21.295	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	ALA	0	-0.044	-0.019	25.715	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.820	-0.911	29.209	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.035	-0.021	25.129	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.853	0.939	26.935	0.113	0.113	0.000	0.000	0.000	0.000
70	A	76	GLY	0	-0.037	-0.002	30.072	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)