FMO DATABASE

FMODB ID: R1JL8

Calculation Name: 1IYJ-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IYJ

Chain ID: A

ChEMBL ID:

UniProt ID: O35923

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	49
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-185846.882808
FMO2-HF: Nuclear repulsion	166339.391792
FMO2-HF: Total energy	-19507.491016
FMO2-MP2: Total energy	-19565.257063

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:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
-0.472	0.29	-0.006	-0.327	-0.429	0

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.022

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].
3	A	7	PRO	0	-0.022	0.000	3.847	0.799	1.561	-0.006	-0.327	-0.429
4	A	8	VAL	0	0.066	0.011	7.018	-0.060	-0.060	0.000	0.000	0.000
5	A	9	ASP	-1	-0.814	-0.897	10.553	-0.505	-0.505	0.000	0.000	0.000
6	A	10	LEU	0	-0.030	-0.029	12.017	0.076	0.076	0.000	0.000	0.000
7	A	11	GLY	0	-0.052	-0.004	15.078	0.048	0.048	0.000	0.000	0.000
8	A	12	LEU	0	-0.127	-0.065	14.365	0.038	0.038	0.000	0.000	0.000
9	A	13	LEU	0	-0.075	-0.036	15.454	-0.006	-0.006	0.000	0.000	0.000
10	A	14	GLU	-1	-0.918	-0.952	16.942	-0.131	-0.131	0.000	0.000	0.000
11	A	15	GLU	-1	-0.970	-0.988	20.313	-0.169	-0.169	0.000	0.000	0.000
12	A	16	ASP	-1	-0.939	-0.973	22.088	-0.078	-0.078	0.000	0.000	0.000
13	A	17	ASP	-1	-0.940	-0.974	24.647	-0.113	-0.113	0.000	0.000	0.000
14	A	18	GLU	-1	-0.926	-0.941	22.836	-0.175	-0.175	0.000	0.000	0.000
15	A	19	PHE	0	-0.092	-0.051	26.705	0.004	0.004	0.000	0.000	0.000
16	A	20	GLU	-1	-0.913	-0.957	27.932	-0.103	-0.103	0.000	0.000	0.000
17	A	21	GLU	-1	-0.996	-1.000	31.368	-0.061	-0.061	0.000	0.000	0.000
18	A	22	PHE	0	-0.070	-0.051	34.561	0.006	0.006	0.000	0.000	0.000
19	A	23	PRO	0	0.000	0.014	33.842	0.000	0.000	0.000	0.000	0.000
20	A	24	NME	0	-0.032	-0.010	34.684	-0.001	-0.001	0.000	0.000	0.000
21	A	36	ACE	0	0.092	0.041	33.980	0.000	0.000	0.000	0.000	0.000
22	A	37	HIS	0	-0.094	-0.069	32.758	0.000	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.053	-0.022	32.303	0.000	0.000	0.000	0.000	0.000
24	A	39	TRP	0	-0.070	-0.050	33.432	-0.001	-0.001	0.000	0.000	0.000
25	A	40	GLU	-1	-0.896	-0.939	34.367	-0.018	-0.018	0.000	0.000	0.000
26	A	41	ASP	-1	-0.977	-0.983	36.907	-0.011	-0.011	0.000	0.000	0.000
27	A	42	ASN	0	-0.072	-0.002	40.478	-0.001	-0.001	0.000	0.000	0.000
28	A	43	TRP	0	0.050	0.014	39.935	-0.001	-0.001	0.000	0.000	0.000
29	A	44	ASP	-1	-1.029	-0.988	41.198	-0.009	-0.009	0.000	0.000	0.000
30	A	45	ASP	-1	-0.929	-1.002	37.704	-0.011	-0.011	0.000	0.000	0.000
31	A	46	ASP	-1	-0.928	-0.958	38.722	-0.006	-0.006	0.000	0.000	0.000
32	A	47	ASN	0	-0.091	-0.047	35.299	0.004	0.004	0.000	0.000	0.000
33	A	48	VAL	0	-0.100	-0.060	33.359	0.001	0.001	0.000	0.000	0.000
34	A	49	GLU	-1	-0.901	-0.982	29.648	0.006	0.006	0.000	0.000	0.000
35	A	50	ASP	-1	-0.851	-0.893	26.264	-0.016	-0.016	0.000	0.000	0.000
36	A	51	ASP	-1	-0.889	-0.946	24.775	-0.035	-0.035	0.000	0.000	0.000
37	A	52	PHE	0	-0.041	-0.016	27.248	-0.006	-0.006	0.000	0.000	0.000
38	A	53	SER	0	-0.153	-0.081	28.049	0.002	0.002	0.000	0.000	0.000
39	A	54	ASN	0	-0.069	-0.021	25.246	0.002	0.002	0.000	0.000	0.000
40	A	55	GLN	0	0.064	0.025	26.737	-0.006	-0.006	0.000	0.000	0.000
41	A	56	LEU	0	0.026	0.022	21.556	0.003	0.003	0.000	0.000	0.000
42	A	57	ARG	1	0.879	0.928	25.143	0.078	0.078	0.000	0.000	0.000
43	A	58	ALA	0	0.046	0.019	27.627	0.004	0.004	0.000	0.000	0.000
44	A	59	GLU	-1	-0.912	-0.968	25.393	-0.016	-0.016	0.000	0.000	0.000
45	A	60	LEU	0	-0.034	-0.024	26.274	0.003	0.003	0.000	0.000	0.000
46	A	61	GLU	-1	-0.906	-0.941	28.190	-0.036	-0.036	0.000	0.000	0.000
47	A	62	LYS	1	0.832	0.935	31.352	0.020	0.020	0.000	0.000	0.000
48	A	63	HIS	0	-0.079	-0.050	30.017	0.004	0.004	0.000	0.000	0.000
49	A	64	NME	0	-0.012	0.007	27.164	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )