FMO DATABASE

FMODB ID: KGLM3

Calculation Name: 2JLI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JLI

Chain ID: A

ChEMBL ID:

UniProt ID: P69986

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-770096.103814
FMO2-HF: Nuclear repulsion	730662.366998
FMO2-HF: Total energy	-39433.736816
FMO2-MP2: Total energy	-39551.524193

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:240:GLN)

Summations of interaction energy for fragment #1(A:240:GLN)

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.
-28.042	-30.809	21.323	-9.068	-9.488	-0.067

Interaction energy analysis for fragmet #1(A:240:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.026

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

Sort

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	242	HIS	0	0.057	0.011	3.228	-3.564	-1.666	0.023	-0.766	-1.155	0.002
4	A	243	GLN	0	0.015	0.013	1.843	-3.758	-8.335	12.585	-4.141	-3.867	-0.023
5	A	244	GLU	-1	-0.787	-0.880	1.923	-26.653	-26.857	8.716	-4.152	-4.360	-0.046
6	A	245	ILE	0	-0.008	0.008	5.129	0.708	0.824	-0.001	-0.009	-0.106	0.000
7	A	246	GLN	0	-0.009	-0.013	7.538	0.301	0.301	0.000	0.000	0.000	0.000
8	A	247	SER	0	-0.050	-0.021	7.010	0.215	0.215	0.000	0.000	0.000	0.000
9	A	248	ARG	1	1.007	1.058	5.425	5.293	5.293	0.000	0.000	0.000	0.000
10	A	249	ASN	0	-0.004	-0.038	10.393	0.027	0.027	0.000	0.000	0.000	0.000
11	A	250	MET	0	-0.077	-0.026	12.422	0.135	0.135	0.000	0.000	0.000	0.000
12	A	251	ARG	1	0.774	0.837	12.132	0.882	0.882	0.000	0.000	0.000	0.000
13	A	252	GLU	-1	-0.923	-0.962	13.870	-1.004	-1.004	0.000	0.000	0.000	0.000
14	A	253	ASN	0	-0.017	-0.019	16.533	0.102	0.102	0.000	0.000	0.000	0.000
15	A	254	VAL	0	-0.026	-0.014	17.517	0.059	0.059	0.000	0.000	0.000	0.000
16	A	255	LYS	1	0.882	0.934	16.872	0.678	0.678	0.000	0.000	0.000	0.000
17	A	256	ARG	1	0.755	0.870	20.277	0.322	0.322	0.000	0.000	0.000	0.000
18	A	257	SER	0	-0.044	-0.015	22.539	0.030	0.030	0.000	0.000	0.000	0.000
19	A	258	SER	0	0.000	-0.005	24.385	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	259	VAL	0	-0.010	-0.002	26.747	0.004	0.004	0.000	0.000	0.000	0.000
21	A	260	VAL	0	-0.011	-0.002	21.964	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	261	VAL	0	0.000	0.015	25.297	0.014	0.014	0.000	0.000	0.000	0.000
23	A	262	ALA	0	0.026	-0.004	24.863	0.008	0.008	0.000	0.000	0.000	0.000
24	A	263	ASN	0	0.037	0.017	25.429	0.010	0.010	0.000	0.000	0.000	0.000
25	A	264	PRO	0	0.020	0.006	23.027	0.005	0.005	0.000	0.000	0.000	0.000
26	A	265	THR	0	-0.036	0.004	23.495	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	266	HIS	0	-0.075	-0.038	21.953	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	267	ILE	0	0.027	0.006	22.662	0.012	0.012	0.000	0.000	0.000	0.000
29	A	268	ALA	0	-0.013	-0.002	20.912	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	269	ILE	0	-0.002	-0.001	22.196	0.000	0.000	0.000	0.000	0.000	0.000
31	A	270	GLY	0	0.020	0.031	23.478	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	271	ILE	0	0.006	-0.006	24.323	0.010	0.010	0.000	0.000	0.000	0.000
33	A	272	LEU	0	0.037	0.026	26.531	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	273	TYR	0	-0.022	-0.023	28.401	0.018	0.018	0.000	0.000	0.000	0.000
35	A	274	LYS	1	0.880	0.937	30.076	0.232	0.232	0.000	0.000	0.000	0.000
36	A	275	ARG	1	0.982	0.988	33.214	0.104	0.104	0.000	0.000	0.000	0.000
37	A	276	GLY	0	0.011	0.008	36.993	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	277	GLU	-1	-0.853	-0.906	31.021	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	278	THR	0	-0.011	-0.013	31.273	0.001	0.001	0.000	0.000	0.000	0.000
40	A	279	PRO	0	-0.008	-0.001	34.621	0.005	0.005	0.000	0.000	0.000	0.000
41	A	280	LEU	0	0.005	0.006	35.902	0.007	0.007	0.000	0.000	0.000	0.000
42	A	281	PRO	0	-0.005	-0.010	32.310	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	282	LEU	0	0.011	0.017	27.245	0.012	0.012	0.000	0.000	0.000	0.000
44	A	283	VAL	0	0.016	0.021	24.776	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	284	THR	0	-0.001	-0.002	22.753	0.008	0.008	0.000	0.000	0.000	0.000
46	A	285	PHE	0	0.018	-0.003	19.346	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	286	LYS	1	0.831	0.918	20.078	0.015	0.015	0.000	0.000	0.000	0.000
48	A	287	TYR	0	-0.003	0.004	13.888	0.008	0.008	0.000	0.000	0.000	0.000
49	A	288	THR	0	-0.002	-0.025	18.168	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	289	ASP	-1	-0.773	-0.888	17.923	0.262	0.262	0.000	0.000	0.000	0.000
51	A	290	ALA	0	0.027	0.009	15.163	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	291	GLN	0	-0.019	-0.010	13.193	0.093	0.093	0.000	0.000	0.000	0.000
53	A	292	VAL	0	0.015	0.015	15.544	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	293	GLN	0	0.008	-0.001	16.100	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	294	THR	0	0.013	0.001	11.632	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	295	VAL	0	0.053	0.029	14.944	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	296	ARG	1	0.920	0.962	17.175	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	297	LYS	1	0.917	0.966	14.707	-0.249	-0.249	0.000	0.000	0.000	0.000
59	A	298	ILE	0	0.032	0.015	12.167	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	299	ALA	0	-0.007	-0.009	16.276	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	300	GLU	-1	-0.938	-0.967	19.972	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	301	GLU	-1	-0.913	-0.932	14.476	-0.589	-0.589	0.000	0.000	0.000	0.000
63	A	302	GLU	-1	-0.828	-0.903	16.650	-0.680	-0.680	0.000	0.000	0.000	0.000
64	A	303	GLY	0	-0.012	0.016	20.203	0.006	0.006	0.000	0.000	0.000	0.000
65	A	304	VAL	0	-0.054	-0.017	21.832	0.017	0.017	0.000	0.000	0.000	0.000
66	A	305	PRO	0	0.003	0.011	24.001	0.020	0.020	0.000	0.000	0.000	0.000
67	A	306	ILE	0	0.039	0.003	22.444	0.005	0.005	0.000	0.000	0.000	0.000
68	A	307	LEU	0	0.001	0.003	25.935	0.014	0.014	0.000	0.000	0.000	0.000
69	A	308	GLN	0	-0.043	-0.022	28.733	0.013	0.013	0.000	0.000	0.000	0.000
70	A	309	ARG	1	0.845	0.883	30.089	0.035	0.035	0.000	0.000	0.000	0.000
71	A	310	ILE	0	0.019	0.018	30.613	0.000	0.000	0.000	0.000	0.000	0.000
72	A	311	PRO	0	0.037	0.009	31.774	0.003	0.003	0.000	0.000	0.000	0.000
73	A	312	LEU	0	0.063	0.041	31.829	0.003	0.003	0.000	0.000	0.000	0.000
74	A	313	ALA	0	0.001	0.003	27.637	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	314	ARG	1	0.809	0.872	27.520	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	315	ALA	0	0.042	0.029	30.261	0.005	0.005	0.000	0.000	0.000	0.000
77	A	316	LEU	0	0.044	0.022	28.680	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	317	TYR	0	-0.043	-0.044	22.664	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	318	TRP	0	-0.007	-0.003	27.063	0.009	0.009	0.000	0.000	0.000	0.000
80	A	319	ASP	-1	-0.888	-0.934	29.567	0.023	0.023	0.000	0.000	0.000	0.000
81	A	320	ALA	0	-0.036	-0.006	28.925	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	321	LEU	0	-0.022	-0.015	26.456	0.014	0.014	0.000	0.000	0.000	0.000
83	A	322	VAL	0	-0.016	-0.021	21.325	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	323	ASP	-1	-0.803	-0.877	23.065	-0.211	-0.211	0.000	0.000	0.000	0.000
85	A	324	HIS	0	-0.074	-0.032	26.184	0.010	0.010	0.000	0.000	0.000	0.000
86	A	325	TYR	0	-0.014	-0.024	29.576	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	326	ILE	0	-0.034	-0.015	31.214	0.009	0.009	0.000	0.000	0.000	0.000
88	A	327	PRO	0	0.039	0.024	32.596	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	328	ALA	0	0.046	0.006	35.568	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	329	GLU	-1	-0.889	-0.948	38.109	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	330	GLN	0	-0.019	-0.016	34.166	0.001	0.001	0.000	0.000	0.000	0.000
92	A	331	ILE	0	-0.008	0.015	36.595	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	332	GLU	-1	-0.876	-0.940	38.361	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	333	ALA	0	-0.022	-0.012	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	334	THR	0	-0.026	-0.043	32.725	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	335	ALA	0	0.011	0.004	34.898	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	336	GLU	-1	-0.805	-0.860	36.284	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	337	VAL	0	-0.015	-0.004	31.578	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	338	LEU	0	-0.014	0.002	31.197	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	339	ARG	1	0.772	0.895	34.125	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:240:GLN)