FMO DATABASE

FMODB ID: QYL6Y

Calculation Name: 5TOH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TOH

Chain ID: C

ChEMBL ID:

UniProt ID: P35259

Base Structure: X-ray

Registration Date: 2023-06-22

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	53
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-216608.139183
FMO2-HF: Nuclear repulsion	195441.693014
FMO2-HF: Total energy	-21166.446169
FMO2-MP2: Total energy	-21229.98264

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(C:2:ASP)

Summations of interaction energy for fragment #1(C:2:ASP)

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.
-88.862	-87.132	23.865	-11.72	-13.875	0.136

Interaction energy analysis for fragmet #1(C:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.822 / q_NPA : -0.916

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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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	C	4	ILE	0	-0.036	-0.012	1.778	-29.054	-30.332	14.815	-7.091	-6.446	0.079
4	C	5	TRP	0	-0.025	-0.019	1.718	-39.935	-37.486	9.050	-4.472	-7.027	0.057
5	C	6	ASP	-1	-0.871	-0.925	4.011	28.598	29.157	0.000	-0.157	-0.402	0.000
6	C	7	GLN	0	-0.043	-0.030	5.616	-2.644	-2.644	0.000	0.000	0.000	0.000
7	C	8	LEU	0	-0.013	-0.005	6.963	-5.340	-5.340	0.000	0.000	0.000	0.000
8	C	9	ILE	0	0.018	0.018	6.136	-3.846	-3.846	0.000	0.000	0.000	0.000
9	C	10	VAL	0	0.019	0.021	9.573	-2.999	-2.999	0.000	0.000	0.000	0.000
10	C	11	LYS	1	0.945	0.969	11.585	-23.576	-23.576	0.000	0.000	0.000	0.000
11	C	12	ARG	1	0.823	0.889	12.814	-19.114	-19.114	0.000	0.000	0.000	0.000
12	C	13	THR	0	0.027	0.003	13.077	-1.442	-1.442	0.000	0.000	0.000	0.000
13	C	14	LEU	0	-0.025	-0.008	15.600	-1.224	-1.224	0.000	0.000	0.000	0.000
14	C	15	ALA	0	-0.034	-0.016	17.423	-1.057	-1.057	0.000	0.000	0.000	0.000
15	C	16	ASP	-1	-0.805	-0.888	17.928	15.564	15.564	0.000	0.000	0.000	0.000
16	C	17	LEU	0	-0.026	-0.003	20.307	-0.796	-0.796	0.000	0.000	0.000	0.000
17	C	18	LEU	0	0.012	-0.015	20.518	-0.555	-0.555	0.000	0.000	0.000	0.000
18	C	19	ILE	0	-0.049	-0.009	20.235	-0.406	-0.406	0.000	0.000	0.000	0.000
19	C	20	PRO	0	0.008	-0.003	23.987	-0.457	-0.457	0.000	0.000	0.000	0.000
20	C	21	ILE	0	0.052	0.035	26.793	-0.429	-0.429	0.000	0.000	0.000	0.000
21	C	22	ASN	0	0.008	-0.011	23.829	-0.647	-0.647	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.902	0.972	26.299	-11.624	-11.624	0.000	0.000	0.000	0.000
23	C	24	GLN	0	0.033	0.006	29.604	-0.175	-0.175	0.000	0.000	0.000	0.000
24	C	25	ILE	0	0.000	0.008	29.888	-0.357	-0.357	0.000	0.000	0.000	0.000
25	C	26	SER	0	0.004	0.001	30.861	-0.152	-0.152	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.893	-0.952	32.794	9.377	9.377	0.000	0.000	0.000	0.000
27	C	28	ILE	0	-0.017	0.005	35.453	-0.335	-0.335	0.000	0.000	0.000	0.000
28	C	29	GLN	0	-0.011	-0.013	33.118	-0.151	-0.151	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.023	-0.005	36.416	-0.263	-0.263	0.000	0.000	0.000	0.000
30	C	31	THR	0	0.022	-0.003	38.603	-0.264	-0.264	0.000	0.000	0.000	0.000
31	C	32	LEU	0	0.004	0.004	40.616	-0.221	-0.221	0.000	0.000	0.000	0.000
32	C	33	SER	0	-0.012	0.003	40.655	-0.273	-0.273	0.000	0.000	0.000	0.000
33	C	34	GLU	-1	-0.865	-0.916	42.629	6.963	6.963	0.000	0.000	0.000	0.000
34	C	35	VAL	0	-0.013	-0.017	44.705	-0.206	-0.206	0.000	0.000	0.000	0.000
35	C	36	THR	0	-0.009	-0.015	45.140	-0.189	-0.189	0.000	0.000	0.000	0.000
36	C	37	THR	0	-0.020	-0.003	45.941	-0.148	-0.148	0.000	0.000	0.000	0.000
37	C	38	ARG	1	0.836	0.901	47.822	-6.777	-6.777	0.000	0.000	0.000	0.000
38	C	39	VAL	0	0.008	0.000	50.557	-0.140	-0.140	0.000	0.000	0.000	0.000
39	C	40	HIS	0	0.039	0.026	51.049	-0.075	-0.075	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.811	-0.889	52.912	5.637	5.637	0.000	0.000	0.000	0.000
41	C	42	ILE	0	-0.024	-0.013	54.443	-0.132	-0.132	0.000	0.000	0.000	0.000
42	C	43	GLU	-1	-0.926	-0.959	55.033	5.747	5.747	0.000	0.000	0.000	0.000
43	C	44	ARG	1	0.855	0.927	56.883	-5.667	-5.667	0.000	0.000	0.000	0.000
44	C	45	GLN	0	-0.102	-0.075	57.950	-0.164	-0.164	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.003	-0.015	59.855	-0.114	-0.114	0.000	0.000	0.000	0.000
46	C	47	HIS	0	-0.035	-0.007	61.727	-0.087	-0.087	0.000	0.000	0.000	0.000
47	C	48	GLU	-1	-0.927	-0.966	62.807	4.999	4.999	0.000	0.000	0.000	0.000
48	C	49	ILE	0	-0.065	-0.023	64.953	-0.091	-0.091	0.000	0.000	0.000	0.000
49	C	50	THR	0	-0.001	-0.008	66.218	-0.073	-0.073	0.000	0.000	0.000	0.000
50	C	51	PRO	0	-0.041	-0.021	68.075	-0.084	-0.084	0.000	0.000	0.000	0.000
51	C	52	VAL	0	-0.022	-0.005	71.062	-0.074	-0.074	0.000	0.000	0.000	0.000
52	C	53	LEU	0	-0.017	0.005	69.811	-0.061	-0.061	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.927	0.979	73.852	-4.329	-4.329	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASP)