FMO DATABASE

FMODB ID: LJ9Z9

Calculation Name: 1IYJ-C-Xray372

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: 2023-06-19

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	OptAll
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	45
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-179321.559827
FMO2-HF: Nuclear repulsion	160154.84821
FMO2-HF: Total energy	-19166.711617
FMO2-MP2: Total energy	-19223.21123

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:6:GLN)

Summations of interaction energy for fragment #1(C:6:GLN)

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.
-0.028	2.322	0.024	-1.253	-1.121	0

Interaction energy analysis for fragmet #1(C:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.013

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	8	VAL	0	0.045	0.014	3.414	-1.678	0.672	0.024	-1.253	-1.121
4	C	9	ASP	-1	-0.889	-0.945	5.547	1.392	1.392	0.000	0.000	0.000
5	C	10	LEU	0	-0.003	-0.021	7.108	0.092	0.092	0.000	0.000	0.000
6	C	11	GLY	0	-0.006	0.014	10.300	-0.050	-0.050	0.000	0.000	0.000
7	C	12	LEU	0	-0.102	-0.058	7.892	0.127	0.127	0.000	0.000	0.000
8	C	13	LEU	0	-0.081	-0.033	10.104	0.090	0.090	0.000	0.000	0.000
9	C	14	GLU	-1	-0.931	-0.945	11.333	0.313	0.313	0.000	0.000	0.000
10	C	15	GLU	-1	-0.980	-1.004	14.764	-0.117	-0.117	0.000	0.000	0.000
11	C	16	ASP	-1	-0.879	-0.917	16.763	-0.065	-0.065	0.000	0.000	0.000
12	C	17	ASP	-1	-0.946	-0.967	19.697	0.035	0.035	0.000	0.000	0.000
13	C	18	GLU	-1	-0.897	-0.936	17.193	0.328	0.328	0.000	0.000	0.000
14	C	19	PHE	0	-0.109	-0.048	21.498	0.012	0.012	0.000	0.000	0.000
15	C	20	GLU	-1	-0.899	-0.952	23.001	0.241	0.241	0.000	0.000	0.000
16	C	21	GLU	-1	-0.973	-0.988	25.716	0.098	0.098	0.000	0.000	0.000
17	C	22	PHE	0	-0.083	-0.062	28.669	-0.015	-0.015	0.000	0.000	0.000
18	C	23	PRO	0	-0.036	0.006	27.552	0.014	0.014	0.000	0.000	0.000
19	C	37	HIS	0	0.006	-0.009	29.187	0.004	0.004	0.000	0.000	0.000
20	C	38	VAL	0	-0.056	-0.043	27.370	0.008	0.008	0.000	0.000	0.000
21	C	39	TRP	0	-0.072	-0.032	29.242	0.011	0.011	0.000	0.000	0.000
22	C	40	GLU	-1	-0.838	-0.911	30.583	-0.085	-0.085	0.000	0.000	0.000
23	C	41	ASP	-1	-0.979	-0.983	33.183	-0.035	-0.035	0.000	0.000	0.000
24	C	42	ASN	0	-0.129	-0.084	36.818	0.004	0.004	0.000	0.000	0.000
25	C	43	TRP	0	0.014	0.014	36.748	0.000	0.000	0.000	0.000	0.000
26	C	44	ASP	-1	-0.959	-0.974	38.212	-0.053	-0.053	0.000	0.000	0.000
27	C	45	ASP	-1	-0.875	-0.928	34.687	-0.086	-0.086	0.000	0.000	0.000
28	C	46	ASP	-1	-0.945	-0.967	36.230	-0.089	-0.089	0.000	0.000	0.000
29	C	47	ASN	0	-0.125	-0.064	32.690	-0.004	-0.004	0.000	0.000	0.000
30	C	48	VAL	0	-0.068	-0.045	31.238	-0.005	-0.005	0.000	0.000	0.000
31	C	49	GLU	-1	-0.941	-0.980	27.471	-0.149	-0.149	0.000	0.000	0.000
32	C	50	ASP	-1	-0.878	-0.923	23.818	-0.137	-0.137	0.000	0.000	0.000
33	C	51	ASP	-1	-0.934	-0.969	20.950	-0.157	-0.157	0.000	0.000	0.000
34	C	52	PHE	0	-0.058	-0.018	23.603	0.001	0.001	0.000	0.000	0.000
35	C	53	SER	0	-0.010	-0.001	26.237	0.003	0.003	0.000	0.000	0.000
36	C	54	ASN	0	-0.118	-0.071	23.610	0.006	0.006	0.000	0.000	0.000
37	C	55	GLN	0	0.031	-0.002	23.347	0.016	0.016	0.000	0.000	0.000
38	C	56	LEU	0	0.064	0.023	17.648	-0.017	-0.017	0.000	0.000	0.000
39	C	57	ARG	1	0.816	0.878	21.720	0.128	0.128	0.000	0.000	0.000
40	C	58	ALA	0	0.041	0.019	23.948	0.005	0.005	0.000	0.000	0.000
41	C	59	GLU	-1	-0.817	-0.898	23.324	-0.236	-0.236	0.000	0.000	0.000
42	C	60	LEU	0	-0.085	-0.017	23.682	-0.010	-0.010	0.000	0.000	0.000
43	C	61	GLU	-1	-0.905	-0.958	26.180	-0.133	-0.133	0.000	0.000	0.000
44	C	62	LYS	1	0.779	0.891	27.700	0.189	0.189	0.000	0.000	0.000
45	C	63	HIS	0	-0.125	-0.060	27.233	-0.024	-0.024	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:GLN)