FMO DATABASE

FMODB ID: Z2QZN

Calculation Name: 1IYJ-C-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IYJ

Chain ID: C

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	-185882.341284
FMO2-HF: Nuclear repulsion	166374.857884
FMO2-HF: Total energy	-19507.4834
FMO2-MP2: Total energy	-19565.248745

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:5:ACE )

Summations of interaction energy for fragment #1(C: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.
-0.488	0.279	-0.006	-0.331	-0.431	0

Interaction energy analysis for fragmet #1(C: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	C	7	PRO	0	-0.021	0.001	3.847	0.794	1.561	-0.006	-0.331	-0.431
4	C	8	VAL	0	0.066	0.011	7.005	-0.062	-0.062	0.000	0.000	0.000
5	C	9	ASP	-1	-0.814	-0.900	10.558	-0.506	-0.506	0.000	0.000	0.000
6	C	10	LEU	0	-0.021	-0.025	12.065	0.076	0.076	0.000	0.000	0.000
7	C	11	GLY	0	-0.060	-0.005	15.102	0.048	0.048	0.000	0.000	0.000
8	C	12	LEU	0	-0.129	-0.064	14.412	0.038	0.038	0.000	0.000	0.000
9	C	13	LEU	0	-0.078	-0.037	15.530	-0.008	-0.008	0.000	0.000	0.000
10	C	14	GLU	-1	-0.921	-0.952	17.000	-0.133	-0.133	0.000	0.000	0.000
11	C	15	GLU	-1	-0.972	-0.992	20.378	-0.170	-0.170	0.000	0.000	0.000
12	C	16	ASP	-1	-0.934	-0.973	22.098	-0.079	-0.079	0.000	0.000	0.000
13	C	17	ASP	-1	-0.947	-0.978	24.672	-0.113	-0.113	0.000	0.000	0.000
14	C	18	GLU	-1	-0.918	-0.938	22.838	-0.176	-0.176	0.000	0.000	0.000
15	C	19	PHE	0	-0.091	-0.049	26.706	0.004	0.004	0.000	0.000	0.000
16	C	20	GLU	-1	-0.914	-0.958	27.953	-0.103	-0.103	0.000	0.000	0.000
17	C	21	GLU	-1	-0.994	-0.999	31.392	-0.061	-0.061	0.000	0.000	0.000
18	C	22	PHE	0	-0.073	-0.053	34.590	0.006	0.006	0.000	0.000	0.000
19	C	23	PRO	0	0.002	0.020	33.832	0.000	0.000	0.000	0.000	0.000
20	C	24	NME	0	-0.036	-0.015	34.671	-0.001	-0.001	0.000	0.000	0.000
21	C	36	ACE	0	0.092	0.041	33.939	0.000	0.000	0.000	0.000	0.000
22	C	37	HIS	0	-0.096	-0.070	32.761	0.000	0.000	0.000	0.000	0.000
23	C	38	VAL	0	-0.050	-0.020	32.318	0.000	0.000	0.000	0.000	0.000
24	C	39	TRP	0	-0.075	-0.052	33.444	-0.001	-0.001	0.000	0.000	0.000
25	C	40	GLU	-1	-0.887	-0.935	34.351	-0.018	-0.018	0.000	0.000	0.000
26	C	41	ASP	-1	-0.979	-0.984	36.917	-0.011	-0.011	0.000	0.000	0.000
27	C	42	ASN	0	-0.072	-0.004	40.478	-0.001	-0.001	0.000	0.000	0.000
28	C	43	TRP	0	0.049	0.013	39.976	-0.001	-0.001	0.000	0.000	0.000
29	C	44	ASP	-1	-1.025	-0.987	41.217	-0.009	-0.009	0.000	0.000	0.000
30	C	45	ASP	-1	-0.933	-1.000	37.732	-0.011	-0.011	0.000	0.000	0.000
31	C	46	ASP	-1	-0.928	-0.959	38.753	-0.006	-0.006	0.000	0.000	0.000
32	C	47	ASN	0	-0.090	-0.048	35.335	0.004	0.004	0.000	0.000	0.000
33	C	48	VAL	0	-0.106	-0.061	33.414	0.001	0.001	0.000	0.000	0.000
34	C	49	GLU	-1	-0.895	-0.979	29.652	0.006	0.006	0.000	0.000	0.000
35	C	50	ASP	-1	-0.851	-0.892	26.276	-0.017	-0.017	0.000	0.000	0.000
36	C	51	ASP	-1	-0.886	-0.942	24.825	-0.035	-0.035	0.000	0.000	0.000
37	C	52	PHE	0	-0.058	-0.021	27.271	-0.006	-0.006	0.000	0.000	0.000
38	C	53	SER	0	-0.146	-0.085	28.083	0.002	0.002	0.000	0.000	0.000
39	C	54	ASN	0	-0.070	-0.020	25.279	0.002	0.002	0.000	0.000	0.000
40	C	55	GLN	0	0.063	0.026	26.795	-0.006	-0.006	0.000	0.000	0.000
41	C	56	LEU	0	0.023	0.019	21.489	0.003	0.003	0.000	0.000	0.000
42	C	57	ARG	1	0.883	0.934	25.131	0.078	0.078	0.000	0.000	0.000
43	C	58	ALA	0	0.049	0.018	27.607	0.004	0.004	0.000	0.000	0.000
44	C	59	GLU	-1	-0.914	-0.965	25.383	-0.016	-0.016	0.000	0.000	0.000
45	C	60	LEU	0	-0.035	-0.023	26.216	0.003	0.003	0.000	0.000	0.000
46	C	61	GLU	-1	-0.917	-0.951	28.181	-0.036	-0.036	0.000	0.000	0.000
47	C	62	LYS	1	0.844	0.941	31.374	0.020	0.020	0.000	0.000	0.000
48	C	63	HIS	0	-0.079	-0.045	30.014	0.004	0.004	0.000	0.000	0.000
49	C	64	NME	0	-0.007	0.007	27.162	0.005	0.005	0.000	0.000	0.000

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