FMO DATABASE

FMODB ID: 7G52K

Calculation Name: 1IYJ-A-Xray372

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: 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	-179206.07464
FMO2-HF: Nuclear repulsion	160039.368401
FMO2-HF: Total energy	-19166.70624
FMO2-MP2: Total energy	-19223.203601

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:6:GLN)

Summations of interaction energy for fragment #1(A: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.
0.037	2.328	0.019	-1.217	-1.094	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	A	8	VAL	0	0.045	0.014	3.457	-1.610	0.681	0.019	-1.217	-1.094
4	A	9	ASP	-1	-0.885	-0.943	5.571	1.350	1.350	0.000	0.000	0.000
5	A	10	LEU	0	-0.003	-0.021	7.092	0.098	0.098	0.000	0.000	0.000
6	A	11	GLY	0	-0.009	0.011	10.280	-0.050	-0.050	0.000	0.000	0.000
7	A	12	LEU	0	-0.103	-0.057	7.889	0.130	0.130	0.000	0.000	0.000
8	A	13	LEU	0	-0.080	-0.033	10.117	0.090	0.090	0.000	0.000	0.000
9	A	14	GLU	-1	-0.930	-0.945	11.347	0.318	0.318	0.000	0.000	0.000
10	A	15	GLU	-1	-0.981	-1.005	14.786	-0.118	-0.118	0.000	0.000	0.000
11	A	16	ASP	-1	-0.859	-0.916	16.841	-0.063	-0.063	0.000	0.000	0.000
12	A	17	ASP	-1	-0.973	-0.980	19.782	0.024	0.024	0.000	0.000	0.000
13	A	18	GLU	-1	-0.893	-0.935	17.216	0.324	0.324	0.000	0.000	0.000
14	A	19	PHE	0	-0.107	-0.047	21.537	0.013	0.013	0.000	0.000	0.000
15	A	20	GLU	-1	-0.898	-0.951	23.018	0.243	0.243	0.000	0.000	0.000
16	A	21	GLU	-1	-0.973	-0.988	25.727	0.099	0.099	0.000	0.000	0.000
17	A	22	PHE	0	-0.081	-0.061	28.698	-0.015	-0.015	0.000	0.000	0.000
18	A	23	PRO	0	-0.037	0.007	27.581	0.013	0.013	0.000	0.000	0.000
19	A	37	HIS	0	0.005	-0.010	29.213	0.004	0.004	0.000	0.000	0.000
20	A	38	VAL	0	-0.056	-0.043	27.362	0.007	0.007	0.000	0.000	0.000
21	A	39	TRP	0	-0.072	-0.032	29.257	0.010	0.010	0.000	0.000	0.000
22	A	40	GLU	-1	-0.838	-0.911	30.638	-0.080	-0.080	0.000	0.000	0.000
23	A	41	ASP	-1	-0.980	-0.984	33.217	-0.031	-0.031	0.000	0.000	0.000
24	A	42	ASN	0	-0.131	-0.085	36.853	0.004	0.004	0.000	0.000	0.000
25	A	43	TRP	0	0.015	0.014	36.748	0.000	0.000	0.000	0.000	0.000
26	A	44	ASP	-1	-0.959	-0.973	38.241	-0.050	-0.050	0.000	0.000	0.000
27	A	45	ASP	-1	-0.874	-0.927	34.711	-0.082	-0.082	0.000	0.000	0.000
28	A	46	ASP	-1	-0.945	-0.968	36.249	-0.086	-0.086	0.000	0.000	0.000
29	A	47	ASN	0	-0.124	-0.064	32.693	-0.005	-0.005	0.000	0.000	0.000
30	A	48	VAL	0	-0.069	-0.046	31.234	-0.005	-0.005	0.000	0.000	0.000
31	A	49	GLU	-1	-0.941	-0.980	27.485	-0.143	-0.143	0.000	0.000	0.000
32	A	50	ASP	-1	-0.879	-0.923	23.838	-0.128	-0.128	0.000	0.000	0.000
33	A	51	ASP	-1	-0.933	-0.969	20.956	-0.149	-0.149	0.000	0.000	0.000
34	A	52	PHE	0	-0.057	-0.017	23.620	0.001	0.001	0.000	0.000	0.000
35	A	53	SER	0	-0.010	0.000	26.252	0.003	0.003	0.000	0.000	0.000
36	A	54	ASN	0	-0.125	-0.074	23.611	0.005	0.005	0.000	0.000	0.000
37	A	55	GLN	0	0.027	-0.005	23.363	0.017	0.017	0.000	0.000	0.000
38	A	56	LEU	0	0.058	0.022	17.720	-0.018	-0.018	0.000	0.000	0.000
39	A	57	ARG	1	0.814	0.886	21.767	0.128	0.128	0.000	0.000	0.000
40	A	58	ALA	0	0.046	0.018	24.013	0.002	0.002	0.000	0.000	0.000
41	A	59	GLU	-1	-0.796	-0.882	23.252	-0.232	-0.232	0.000	0.000	0.000
42	A	60	LEU	0	-0.084	-0.018	23.773	-0.009	-0.009	0.000	0.000	0.000
43	A	61	GLU	-1	-0.904	-0.958	26.240	-0.132	-0.132	0.000	0.000	0.000
44	A	62	LYS	1	0.771	0.884	27.672	0.184	0.184	0.000	0.000	0.000
45	A	63	HIS	0	-0.129	-0.063	27.299	-0.024	-0.024	0.000	0.000	0.000

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