FMO DATABASE

FMODB ID: 52V3Z

Calculation Name: 1I07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I07

Chain ID: A

ChEMBL ID:

UniProt ID: Q08509

Base Structure: X-ray

Registration Date: 2023-09-19

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287034.903721
FMO2-HF: Nuclear repulsion	262782.503434
FMO2-HF: Total energy	-24252.400287
FMO2-MP2: Total energy	-24322.868834

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:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-137.257	-137.468	30.137	-14.992	-14.934	-0.156

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.902 / q_NPA : 0.931

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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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	8	TYR	0	-0.001	-0.021	2.393	-7.074	-2.073	4.253	-3.552	-5.702	-0.019
4	A	9	ALA	0	-0.002	0.005	5.177	3.429	3.447	-0.001	-0.001	-0.016	0.000
5	A	10	LYS	1	0.832	0.900	8.976	16.944	16.944	0.000	0.000	0.000	0.000
6	A	11	SER	0	0.014	0.021	11.930	1.192	1.192	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.891	0.940	15.163	13.539	13.539	0.000	0.000	0.000	0.000
8	A	13	TYR	0	0.012	-0.014	18.450	0.806	0.806	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.789	-0.878	19.316	-14.928	-14.928	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.060	-0.026	18.733	0.591	0.591	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.023	0.013	20.591	-0.507	-0.507	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.013	0.014	19.818	0.417	0.417	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.825	0.882	21.820	13.662	13.662	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.008	-0.015	23.158	0.030	0.030	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.062	0.031	21.350	-0.275	-0.275	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.038	-0.012	18.925	-0.663	-0.663	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.816	-0.883	18.026	-14.562	-14.562	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.032	0.006	12.393	0.131	0.131	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.018	-0.009	16.618	0.048	0.048	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.021	0.006	14.119	-0.975	-0.975	0.000	0.000	0.000	0.000
21	A	26	MET	0	0.024	0.011	17.106	1.260	1.260	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.808	0.884	17.345	13.414	13.414	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.820	-0.892	16.044	-15.673	-15.673	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.773	-0.863	13.578	-20.992	-20.992	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.043	-0.036	7.792	0.132	0.132	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.002	0.006	8.652	-1.460	-1.460	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.785	-0.866	1.795	-142.611	-147.841	25.885	-11.439	-9.216	-0.137
28	A	33	ILE	0	-0.073	-0.036	5.147	4.133	4.133	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.028	0.010	4.872	-1.914	-1.914	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.745	-0.848	7.003	-19.406	-19.406	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.794	-0.881	6.842	-28.120	-28.120	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.916	0.958	8.194	25.451	25.451	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.826	0.902	10.393	21.143	21.143	0.000	0.000	0.000	0.000
34	A	39	GLN	0	-0.054	-0.026	13.539	0.261	0.261	0.000	0.000	0.000	0.000
35	A	40	TRP	0	-0.025	-0.016	14.504	1.055	1.055	0.000	0.000	0.000	0.000
36	A	41	TRP	0	0.011	0.004	18.784	0.214	0.214	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.861	0.934	22.070	12.872	12.872	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.006	0.003	23.689	0.477	0.477	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.893	0.934	26.817	9.854	9.854	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.014	-0.008	29.808	0.341	0.341	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.022	-0.012	31.500	0.143	0.143	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.069	-0.025	33.381	0.365	0.365	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.061	0.029	33.717	0.211	0.211	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.815	-0.867	29.040	-10.420	-10.420	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.094	-0.069	27.335	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.037	0.018	23.432	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	52	PHE	0	-0.020	-0.017	19.512	0.313	0.313	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.026	0.015	21.051	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.009	0.011	17.877	0.053	0.053	0.000	0.000	0.000	0.000
50	A	55	ASN	0	0.027	-0.008	19.640	0.427	0.427	0.000	0.000	0.000	0.000
51	A	56	ASN	0	-0.027	-0.018	18.859	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.032	-0.016	21.592	0.126	0.126	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.028	-0.006	24.257	0.317	0.317	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.870	-0.918	26.844	-10.053	-10.053	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.075	-0.049	27.961	0.107	0.107	0.000	0.000	0.000	0.000
56	A	61	MET	0	0.029	0.019	31.493	0.353	0.353	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.916	0.946	32.871	8.903	8.903	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.027	0.025	37.797	0.065	0.065	0.000	0.000	0.000	0.000
59	A	64	PRO	0	-0.001	0.007	41.581	0.018	0.018	0.000	0.000	0.000	0.000

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