FMO DATABASE

FMODB ID: 49V3N

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	OptHSide
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	-287579.795376
FMO2-HF: Nuclear repulsion	263327.565304
FMO2-HF: Total energy	-24252.230072
FMO2-MP2: Total energy	-24322.671511

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.
-139.57	-139.836	29.723	-14.497	-14.959	-0.155

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 : 0.890 / q_NPA : 0.932

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	0.010	-0.004	2.360	-5.355	-0.952	4.321	-3.442	-5.282	-0.017
4	A	9	ALA	0	-0.010	0.000	5.608	3.420	3.420	0.000	0.000	0.000	0.000
5	A	10	LYS	1	0.861	0.927	9.386	17.201	17.201	0.000	0.000	0.000	0.000
6	A	11	SER	0	0.011	0.020	12.151	1.081	1.081	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.896	0.948	15.255	13.780	13.780	0.000	0.000	0.000	0.000
8	A	13	TYR	0	0.010	-0.019	18.440	0.823	0.823	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.795	-0.873	19.321	-14.995	-14.995	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.063	-0.031	18.833	0.560	0.560	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.034	0.018	20.555	-0.535	-0.535	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.014	0.001	19.845	0.381	0.381	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.843	0.896	21.882	13.670	13.670	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.021	-0.018	22.905	0.013	0.013	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.080	0.037	21.346	-0.240	-0.240	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.027	-0.011	18.706	-0.654	-0.654	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.850	-0.895	17.527	-14.804	-14.804	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.045	0.014	12.157	0.142	0.142	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.013	-0.010	16.470	0.272	0.272	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.025	-0.004	14.249	-1.040	-1.040	0.000	0.000	0.000	0.000
21	A	26	MET	0	0.002	0.002	16.966	1.429	1.429	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.836	0.902	17.046	13.337	13.337	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.838	-0.914	15.842	-15.764	-15.764	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.789	-0.866	13.352	-21.185	-21.185	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.045	-0.041	7.471	0.066	0.066	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.003	0.002	8.770	-1.641	-1.641	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.792	-0.884	1.858	-143.380	-148.160	25.403	-11.050	-9.573	-0.138
28	A	33	ILE	0	-0.065	-0.034	5.390	3.891	4.002	-0.001	-0.005	-0.104	0.000
29	A	34	LEU	0	0.029	0.008	5.053	-3.724	-3.724	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.765	-0.872	7.553	-19.625	-19.625	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.848	-0.916	7.425	-28.066	-28.066	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.857	0.924	8.808	24.748	24.748	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.864	0.924	10.691	21.261	21.261	0.000	0.000	0.000	0.000
34	A	39	GLN	0	-0.038	-0.020	13.858	0.112	0.112	0.000	0.000	0.000	0.000
35	A	40	TRP	0	-0.012	-0.002	14.343	1.127	1.127	0.000	0.000	0.000	0.000
36	A	41	TRP	0	0.007	0.005	18.879	0.297	0.297	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.871	0.939	22.310	12.821	12.821	0.000	0.000	0.000	0.000
38	A	43	VAL	0	-0.005	-0.010	23.954	0.466	0.466	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.898	0.926	27.007	9.911	9.911	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.024	-0.003	29.422	0.408	0.408	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.045	0.001	31.181	0.155	0.155	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.056	-0.026	32.703	0.366	0.366	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.026	0.025	33.597	0.111	0.111	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.802	-0.875	28.836	-10.506	-10.506	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.097	-0.058	27.158	-0.089	-0.089	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.039	0.011	23.503	-0.189	-0.189	0.000	0.000	0.000	0.000
47	A	52	PHE	0	-0.018	-0.009	19.303	0.268	0.268	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.021	0.014	20.763	-0.179	-0.179	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.010	0.013	17.835	0.008	0.008	0.000	0.000	0.000	0.000
50	A	55	ASN	0	0.019	-0.016	19.845	0.413	0.413	0.000	0.000	0.000	0.000
51	A	56	ASN	0	-0.001	-0.004	19.703	0.106	0.106	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.027	-0.008	22.043	0.188	0.188	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.058	-0.021	24.568	0.385	0.385	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.859	-0.907	27.160	-10.223	-10.223	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.097	-0.061	28.531	0.148	0.148	0.000	0.000	0.000	0.000
56	A	61	MET	0	0.042	0.026	31.691	0.279	0.279	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.916	0.943	33.144	8.929	8.929	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.029	0.027	38.183	0.049	0.049	0.000	0.000	0.000	0.000
59	A	64	PRO	0	0.011	0.009	41.934	0.002	0.002	0.000	0.000	0.000	0.000

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