FMO DATABASE

FMODB ID: KGJ53

Calculation Name: 1L2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2P

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABA0

Base Structure: X-ray

Registration Date: 2023-09-23

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-254364.422254
FMO2-HF: Nuclear repulsion	230067.893182
FMO2-HF: Total energy	-24296.529073
FMO2-MP2: Total energy	-24368.880335

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:62:THR)

Summations of interaction energy for fragment #1(A:62:THR)

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.
-19.391	-11.774	8.073	-6.189	-9.501	0.049

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.091 / q_NPA : 0.039

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	64	GLN	0	-0.018	-0.001	2.483	-7.491	-2.791	1.951	-3.007	-3.645	0.021
4	A	65	LEU	0	0.015	0.000	2.098	-9.733	-7.393	6.113	-3.006	-5.446	0.027
5	A	66	LYS	1	0.894	0.946	3.976	-1.241	-0.664	0.009	-0.176	-0.410	0.001
6	A	67	LYS	1	0.814	0.893	5.722	-0.591	-0.591	0.000	0.000	0.000	0.000
7	A	68	ALA	0	0.041	0.022	6.794	-0.281	-0.281	0.000	0.000	0.000	0.000
8	A	69	LYS	1	0.918	0.958	7.863	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	70	ALA	0	0.004	0.003	9.587	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.785	-0.885	10.894	0.344	0.344	0.000	0.000	0.000	0.000
11	A	72	ALA	0	0.003	0.003	12.466	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	73	GLN	0	0.021	0.010	13.521	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	74	VAL	0	0.044	0.033	15.764	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	75	ILE	0	-0.010	-0.004	15.727	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	76	ILE	0	-0.018	-0.008	16.839	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.923	-0.966	18.867	0.012	0.012	0.000	0.000	0.000	0.000
17	A	78	GLN	0	-0.012	-0.018	21.546	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	79	ALA	0	-0.028	-0.004	22.980	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.004	-0.010	24.426	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	81	LYS	1	0.938	0.969	25.915	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	82	ARG	1	0.951	0.976	27.420	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	83	ARG	1	0.952	0.970	25.425	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	84	SER	0	0.020	0.014	30.498	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	85	GLN	0	0.016	0.010	30.758	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	86	ILE	0	0.001	0.005	32.182	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	87	LEU	0	-0.028	-0.006	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	88	ASP	-1	-0.946	-0.979	36.403	0.008	0.008	0.000	0.000	0.000	0.000
28	A	89	GLU	-1	-0.897	-0.947	37.992	0.009	0.009	0.000	0.000	0.000	0.000
29	A	90	ALA	0	0.010	0.008	39.382	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	91	LYS	1	0.885	0.933	39.585	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	92	ALA	0	0.042	0.031	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.917	-0.959	42.758	0.009	0.009	0.000	0.000	0.000	0.000
33	A	94	ALA	0	-0.024	-0.013	45.324	0.000	0.000	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.942	-0.964	47.034	0.005	0.005	0.000	0.000	0.000	0.000
35	A	96	GLN	0	0.030	0.019	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.989	-0.992	49.909	0.006	0.006	0.000	0.000	0.000	0.000
37	A	98	ARG	1	0.948	0.959	50.168	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.015	-0.014	52.964	0.000	0.000	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.933	0.978	54.687	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	101	ILE	0	0.000	-0.003	53.999	0.000	0.000	0.000	0.000	0.000	0.000
41	A	102	VAL	0	-0.010	-0.006	56.866	0.000	0.000	0.000	0.000	0.000	0.000
42	A	103	ALA	0	0.016	0.014	58.998	0.000	0.000	0.000	0.000	0.000	0.000
43	A	104	GLN	0	-0.018	-0.021	59.008	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.017	0.012	61.656	0.000	0.000	0.000	0.000	0.000	0.000
45	A	106	GLN	0	-0.008	-0.008	62.405	0.000	0.000	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.023	0.020	65.017	0.000	0.000	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.834	-0.921	66.348	0.003	0.003	0.000	0.000	0.000	0.000
48	A	109	ILE	0	-0.015	0.006	66.097	0.000	0.000	0.000	0.000	0.000	0.000
49	A	110	GLU	-1	-0.971	-0.994	68.486	0.003	0.003	0.000	0.000	0.000	0.000
50	A	111	ALA	0	-0.027	-0.012	70.868	0.000	0.000	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.936	-0.970	72.229	0.003	0.003	0.000	0.000	0.000	0.000
52	A	113	ARG	1	1.007	0.999	73.078	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.793	0.910	75.470	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	115	ARG	1	0.892	0.931	71.291	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	116	ALA	0	0.038	0.027	78.174	0.000	0.000	0.000	0.000	0.000	0.000
56	A	117	ARG	1	0.878	0.915	76.046	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	118	GLU	-1	-0.850	-0.915	80.321	0.002	0.002	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.798	-0.878	82.394	0.002	0.002	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.040	-0.013	83.306	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	ARG	1	0.830	0.926	81.795	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	122	LYS	1	0.811	0.898	85.169	-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:62:THR)