FMO DATABASE

FMODB ID: 4J5ZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-254377.508795
FMO2-HF: Nuclear repulsion	230080.813065
FMO2-HF: Total energy	-24296.69573
FMO2-MP2: Total energy	-24369.001163

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.
-16.116	-8.417	5.669	-5.127	-8.241	0.039

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 : 0.105 / q_NPA : 0.046

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	-0.002	0.009	2.585	-5.267	-1.150	1.380	-2.403	-3.094	0.015
4	A	65	LEU	0	0.018	0.008	2.168	-9.023	-6.125	4.284	-2.471	-4.711	0.023
5	A	66	LYS	1	0.883	0.933	3.817	-1.129	-0.445	0.005	-0.253	-0.436	0.001
6	A	67	LYS	1	0.810	0.889	5.720	-0.453	-0.453	0.000	0.000	0.000	0.000
7	A	68	ALA	0	0.039	0.022	6.965	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	69	LYS	1	0.897	0.945	7.796	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	70	ALA	0	0.006	0.002	9.472	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.797	-0.887	10.947	0.335	0.335	0.000	0.000	0.000	0.000
11	A	72	ALA	0	0.012	0.004	12.523	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	73	GLN	0	-0.003	-0.001	13.744	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	74	VAL	0	0.045	0.028	15.672	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	75	ILE	0	-0.014	-0.006	15.703	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	76	ILE	0	-0.004	-0.001	16.695	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.890	-0.942	18.259	0.009	0.009	0.000	0.000	0.000	0.000
17	A	78	GLN	0	0.022	0.003	21.535	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	79	ALA	0	-0.009	0.004	22.797	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.005	0.000	24.143	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	81	LYS	1	0.915	0.958	25.727	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	82	ARG	1	0.947	0.975	27.213	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	83	ARG	1	0.923	0.948	24.981	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	84	SER	0	0.027	0.014	30.281	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	85	GLN	0	-0.001	-0.008	30.126	0.000	0.000	0.000	0.000	0.000	0.000
25	A	86	ILE	0	-0.004	0.001	32.075	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	87	LEU	0	-0.035	-0.015	34.689	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	88	ASP	-1	-0.928	-0.964	36.362	0.008	0.008	0.000	0.000	0.000	0.000
28	A	89	GLU	-1	-0.884	-0.939	37.984	0.008	0.008	0.000	0.000	0.000	0.000
29	A	90	ALA	0	0.012	0.005	39.251	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	91	LYS	1	0.869	0.933	39.125	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	92	ALA	0	0.056	0.036	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.940	-0.960	42.890	0.008	0.008	0.000	0.000	0.000	0.000
33	A	94	ALA	0	-0.015	-0.012	45.180	0.000	0.000	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.934	-0.947	46.916	0.005	0.005	0.000	0.000	0.000	0.000
35	A	96	GLN	0	0.018	0.003	46.833	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.974	-0.981	49.899	0.006	0.006	0.000	0.000	0.000	0.000
37	A	98	ARG	1	0.955	0.977	49.487	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.012	-0.033	52.781	0.000	0.000	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.940	0.982	54.490	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	101	ILE	0	-0.019	-0.011	53.802	0.000	0.000	0.000	0.000	0.000	0.000
41	A	102	VAL	0	-0.006	-0.006	56.771	0.000	0.000	0.000	0.000	0.000	0.000
42	A	103	ALA	0	0.025	0.019	58.888	0.000	0.000	0.000	0.000	0.000	0.000
43	A	104	GLN	0	-0.033	-0.032	59.080	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.001	0.004	61.416	0.000	0.000	0.000	0.000	0.000	0.000
45	A	106	GLN	0	-0.036	-0.022	63.112	0.000	0.000	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.010	0.016	64.816	0.000	0.000	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.782	-0.862	66.219	0.003	0.003	0.000	0.000	0.000	0.000
48	A	109	ILE	0	0.014	0.023	65.917	0.000	0.000	0.000	0.000	0.000	0.000
49	A	110	GLU	-1	-0.928	-0.975	67.796	0.003	0.003	0.000	0.000	0.000	0.000
50	A	111	ALA	0	-0.021	-0.006	70.602	0.000	0.000	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.968	-0.988	71.898	0.003	0.003	0.000	0.000	0.000	0.000
52	A	113	ARG	1	1.007	0.993	72.620	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.797	0.915	75.002	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	115	ARG	1	0.836	0.866	71.007	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	116	ALA	0	0.052	0.031	77.903	0.000	0.000	0.000	0.000	0.000	0.000
56	A	117	ARG	1	0.888	0.917	76.022	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	118	GLU	-1	-0.833	-0.886	79.964	0.002	0.002	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.758	-0.862	82.148	0.002	0.002	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.039	-0.021	82.759	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	ARG	1	0.777	0.894	81.722	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	122	LYS	1	0.790	0.890	84.736	-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)