FMO DATABASE

FMODB ID: K9L33

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	OptH
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	-287515.146882
FMO2-HF: Nuclear repulsion	263263.421397
FMO2-HF: Total energy	-24251.725486
FMO2-MP2: Total energy	-24322.151946

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.
-114.445	-105.456	8.375	-7.432	-9.933	-0.085

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 : 0.937 / q_NPA : 0.962

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	0.054	0.022	2.611	-8.754	-5.525	2.368	-1.940	-3.657	-0.012
4	A	9	ALA	0	-0.011	0.000	5.553	3.297	3.297	0.000	0.000	0.000	0.000
5	A	10	LYS	1	0.949	0.989	9.329	16.945	16.945	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.004	0.010	12.099	1.014	1.014	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.921	0.958	15.195	13.770	13.770	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.006	-0.021	18.385	0.776	0.776	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.787	-0.870	19.258	-14.640	-14.640	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.074	-0.040	18.681	0.586	0.586	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.030	0.017	20.710	-0.510	-0.510	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.025	-0.008	20.386	0.341	0.341	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.882	0.931	22.298	13.361	13.361	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.021	-0.024	22.995	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.057	0.026	21.796	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.009	0.012	18.962	-0.732	-0.732	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.871	-0.926	17.763	-14.568	-14.568	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.053	0.015	12.645	0.132	0.132	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.020	-0.010	17.035	0.290	0.290	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.031	-0.004	14.528	-0.987	-0.987	0.000	0.000	0.000	0.000
21	A	26	MET	0	0.004	0.002	17.125	1.355	1.355	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.899	0.939	16.988	12.710	12.710	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.953	-0.990	15.871	-15.479	-15.479	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.828	-0.883	13.316	-20.590	-20.590	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.043	-0.042	7.450	0.014	0.014	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.004	-0.008	8.688	-1.488	-1.488	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.879	-0.951	2.215	-113.356	-107.702	6.008	-5.486	-6.176	-0.073
28	A	33	ILE	0	-0.075	-0.042	5.300	3.818	3.924	-0.001	-0.006	-0.100	0.000
29	A	34	LEU	0	0.040	0.013	4.966	-4.179	-4.179	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.816	-0.911	7.240	-21.629	-21.629	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.928	-0.953	7.852	-25.758	-25.758	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.856	0.915	8.720	24.163	24.163	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.873	0.946	10.664	21.246	21.246	0.000	0.000	0.000	0.000
34	A	39	GLN	0	0.015	0.006	13.836	-0.526	-0.526	0.000	0.000	0.000	0.000
35	A	40	TRP	0	0.002	0.005	13.765	1.121	1.121	0.000	0.000	0.000	0.000
36	A	41	TRP	0	0.008	0.003	18.804	0.286	0.286	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.870	0.942	22.220	12.486	12.486	0.000	0.000	0.000	0.000
38	A	43	VAL	0	-0.013	-0.014	23.849	0.460	0.460	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.915	0.941	26.747	9.916	9.916	0.000	0.000	0.000	0.000
40	A	45	ASN	0	0.020	0.018	29.001	0.429	0.429	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.042	-0.002	30.972	0.154	0.154	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.053	-0.015	32.566	0.351	0.351	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.026	0.026	33.429	0.109	0.109	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.858	-0.913	28.584	-10.528	-10.528	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.082	-0.059	26.049	0.067	0.067	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.015	0.003	23.306	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	52	PHE	0	-0.019	-0.005	19.005	0.297	0.297	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.025	0.018	20.550	-0.209	-0.209	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.000	0.005	17.608	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	55	ASN	0	0.019	-0.011	19.566	0.460	0.460	0.000	0.000	0.000	0.000
51	A	56	ASN	0	-0.011	-0.007	18.766	0.488	0.488	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.000	0.006	21.864	0.205	0.205	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.073	-0.033	24.472	0.383	0.383	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.852	-0.902	27.131	-10.182	-10.182	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.092	-0.057	28.832	0.146	0.146	0.000	0.000	0.000	0.000
56	A	61	MET	0	0.045	0.020	31.666	0.210	0.210	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.905	0.940	32.961	8.863	8.863	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.034	0.023	38.157	0.064	0.064	0.000	0.000	0.000	0.000
59	A	64	PRO	0	0.004	0.014	41.906	0.011	0.011	0.000	0.000	0.000	0.000

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