FMO DATABASE

FMODB ID: 179LZ

Calculation Name: 5TOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TOH

Chain ID: A

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-207956.637756
FMO2-HF: Nuclear repulsion	187364.761516
FMO2-HF: Total energy	-20591.87624
FMO2-MP2: Total energy	-20653.597904

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:GLY)

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

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.
-5.922	-3.19	3.23	-2.203	-3.758	0.016

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.021

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	ILE	0	0.044	0.004	3.617	1.482	2.584	0.008	-0.458	-0.650	0.001
4	A	4	ILE	0	0.003	-0.001	2.292	-3.157	-2.165	3.205	-1.549	-2.648	0.014
5	A	5	TRP	0	0.005	0.002	3.627	-2.568	-2.015	0.018	-0.190	-0.382	0.001
6	A	6	ASP	-1	-0.851	-0.926	4.997	-0.565	-0.480	-0.001	-0.006	-0.078	0.000
7	A	7	GLN	0	-0.053	-0.040	7.234	0.286	0.286	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.030	-0.003	7.708	-0.266	-0.266	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.018	0.014	9.139	-0.185	-0.185	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.021	0.016	11.284	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.939	0.967	12.742	-0.613	-0.613	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.811	0.881	13.530	-0.283	-0.283	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.012	-0.006	15.265	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.002	0.009	17.249	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.029	-0.029	18.173	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.795	-0.874	19.737	0.170	0.170	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.014	-0.008	21.386	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.006	-0.007	21.741	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.009	0.021	23.355	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.001	-0.007	26.056	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.032	0.027	27.490	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.010	-0.021	24.665	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.824	0.902	29.102	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.003	-0.009	31.914	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.005	0.006	29.835	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.026	0.013	32.913	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.822	-0.891	34.578	0.071	0.071	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.000	0.013	36.114	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.005	-0.009	33.006	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.025	-0.007	38.231	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.015	-0.005	40.643	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	0.005	40.181	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.008	0.007	41.785	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.865	-0.915	43.710	0.045	0.045	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.017	46.272	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.015	-0.021	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.018	-0.006	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.847	0.908	49.865	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.009	0.001	50.860	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.049	0.037	51.404	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.864	-0.909	53.342	0.037	0.037	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.026	-0.013	55.267	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.918	-0.961	53.954	0.039	0.039	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.779	0.860	54.973	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.015	-0.004	59.555	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.022	-0.016	60.362	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.020	-0.011	61.438	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.927	-0.974	63.363	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.076	-0.035	65.829	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.039	0.004	64.256	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.057	-0.026	66.995	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.015	0.006	69.877	-0.001	-0.001	0.000	0.000	0.000	0.000

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