FMO DATABASE

FMODB ID: 43N5N

Calculation Name: 5DOL-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DOL

Chain ID: A

ChEMBL ID:

UniProt ID: P37542

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-277186.794272
FMO2-HF: Nuclear repulsion	251443.900902
FMO2-HF: Total energy	-25742.89337
FMO2-MP2: Total energy	-25818.900364

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:ACE )

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

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.
5.926	4.867	9.233	-5.102	-3.073	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.032

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	A	3	LYS	1	0.989	0.992	3.835	1.420	2.039	-0.004	-0.347	-0.268	0.001
4	A	4	LYS	1	0.847	0.899	6.603	0.469	0.469	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.913	-0.930	2.402	3.473	1.678	9.237	-4.742	-2.700	-0.027
6	A	6	LEU	0	0.080	0.077	4.546	0.348	0.465	0.000	-0.013	-0.105	0.000
7	A	7	PHE	0	0.001	-0.025	6.602	0.198	0.198	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.776	-0.886	8.545	-0.158	-0.158	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.000	-0.010	6.962	0.132	0.132	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.021	-0.017	9.858	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.020	0.018	12.588	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.010	0.024	12.634	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.008	-0.007	13.585	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.942	-0.968	15.997	-0.088	-0.088	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.928	-0.970	17.670	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.080	-0.052	15.519	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.004	0.007	19.972	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.011	0.003	22.097	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.054	-0.046	23.004	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.021	0.001	22.804	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.033	-0.003	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.962	0.984	24.864	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.007	0.002	25.970	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.013	0.006	30.159	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.029	-0.016	32.004	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.865	-0.939	32.989	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.014	-0.008	34.008	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.932	0.964	36.028	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.020	-0.008	37.997	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.018	0.006	38.458	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.035	-0.011	38.191	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.009	-0.006	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.889	-0.949	43.934	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.027	0.015	43.949	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.059	-0.024	44.347	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.967	-0.994	47.747	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.935	-0.957	49.119	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.031	-0.022	50.082	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.057	-0.029	51.948	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.043	0.004	52.857	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.068	0.047	53.236	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.057	-0.024	54.403	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.069	-0.036	57.905	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.882	-0.936	59.604	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.027	-0.017	60.255	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.934	0.957	59.884	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.018	0.012	64.049	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.004	0.001	63.579	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.924	0.966	62.897	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.926	0.974	67.866	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.940	0.982	69.823	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.035	-0.007	69.511	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.889	-0.917	72.100	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.912	-0.959	73.947	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.045	-0.025	74.655	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.038	-0.041	75.130	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.004	-0.001	77.824	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.122	-0.071	79.440	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.000	79.507	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.997	-0.983	81.900	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.826	0.934	83.698	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	PHE	-1	-0.918	-0.959	85.182	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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