FMO DATABASE

FMODB ID: QVGJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-770081.590454
FMO2-HF: Nuclear repulsion	730648.374885
FMO2-HF: Total energy	-39433.215568
FMO2-MP2: Total energy	-39551.014737

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.
-28.046	-31.185	22.025	-9.242	-9.645	-0.066

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 : -0.012 / 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	0.056	0.010	3.260	-3.577	-1.699	0.021	-0.764	-1.135	0.003
4	A	243	GLN	0	0.022	0.017	1.829	-4.082	-8.828	13.158	-4.362	-4.050	-0.024
5	A	244	GLU	-1	-0.797	-0.885	1.919	-26.503	-26.888	8.847	-4.108	-4.355	-0.045
6	A	245	ILE	0	-0.002	0.009	5.201	0.631	0.745	-0.001	-0.008	-0.105	0.000
7	A	246	GLN	0	-0.024	-0.023	7.554	0.236	0.236	0.000	0.000	0.000	0.000
8	A	247	SER	0	-0.043	-0.020	7.148	0.340	0.340	0.000	0.000	0.000	0.000
9	A	248	ARG	1	1.000	1.055	5.443	5.248	5.248	0.000	0.000	0.000	0.000
10	A	249	ASN	0	0.002	-0.028	10.427	0.015	0.015	0.000	0.000	0.000	0.000
11	A	250	MET	0	-0.076	-0.028	12.457	0.121	0.121	0.000	0.000	0.000	0.000
12	A	251	ARG	1	0.782	0.858	11.701	0.884	0.884	0.000	0.000	0.000	0.000
13	A	252	GLU	-1	-0.927	-0.964	14.511	-0.876	-0.876	0.000	0.000	0.000	0.000
14	A	253	ASN	0	-0.023	-0.017	16.563	0.070	0.070	0.000	0.000	0.000	0.000
15	A	254	VAL	0	-0.014	-0.011	17.388	0.060	0.060	0.000	0.000	0.000	0.000
16	A	255	LYS	1	0.956	0.990	17.278	0.686	0.686	0.000	0.000	0.000	0.000
17	A	256	ARG	1	0.806	0.919	20.297	0.309	0.309	0.000	0.000	0.000	0.000
18	A	257	SER	0	-0.054	-0.022	22.148	0.048	0.048	0.000	0.000	0.000	0.000
19	A	258	SER	0	0.014	0.003	24.408	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	259	VAL	0	-0.008	-0.001	26.747	0.004	0.004	0.000	0.000	0.000	0.000
21	A	260	VAL	0	-0.004	0.004	21.991	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	261	VAL	0	0.002	0.013	25.312	0.012	0.012	0.000	0.000	0.000	0.000
23	A	262	ALA	0	0.017	-0.011	24.822	0.010	0.010	0.000	0.000	0.000	0.000
24	A	263	ASN	0	0.032	0.020	25.431	0.007	0.007	0.000	0.000	0.000	0.000
25	A	264	PRO	0	0.055	0.023	23.087	0.005	0.005	0.000	0.000	0.000	0.000
26	A	265	THR	0	-0.062	-0.022	23.597	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	266	HIS	0	-0.073	-0.036	21.916	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	267	ILE	0	0.016	0.001	22.654	0.013	0.013	0.000	0.000	0.000	0.000
29	A	268	ALA	0	-0.017	-0.003	20.929	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	269	ILE	0	-0.006	-0.008	22.195	0.002	0.002	0.000	0.000	0.000	0.000
31	A	270	GLY	0	0.020	0.035	23.501	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	271	ILE	0	0.016	0.000	24.347	0.011	0.011	0.000	0.000	0.000	0.000
33	A	272	LEU	0	0.046	0.030	26.736	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	273	TYR	0	-0.014	-0.021	28.428	0.017	0.017	0.000	0.000	0.000	0.000
35	A	274	LYS	1	0.905	0.958	30.004	0.222	0.222	0.000	0.000	0.000	0.000
36	A	275	ARG	1	0.980	0.984	33.241	0.097	0.097	0.000	0.000	0.000	0.000
37	A	276	GLY	0	0.002	0.004	37.021	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	277	GLU	-1	-0.878	-0.925	30.931	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	278	THR	0	0.002	-0.006	31.320	0.002	0.002	0.000	0.000	0.000	0.000
40	A	279	PRO	0	-0.028	-0.011	34.656	0.005	0.005	0.000	0.000	0.000	0.000
41	A	280	LEU	0	0.010	0.007	35.870	0.007	0.007	0.000	0.000	0.000	0.000
42	A	281	PRO	0	-0.003	-0.007	32.364	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	282	LEU	0	0.023	0.020	27.423	0.010	0.010	0.000	0.000	0.000	0.000
44	A	283	VAL	0	0.002	0.016	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	284	THR	0	-0.029	-0.025	22.816	0.006	0.006	0.000	0.000	0.000	0.000
46	A	285	PHE	0	0.015	-0.002	19.349	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	286	LYS	1	0.830	0.904	20.080	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	287	TYR	0	0.024	0.024	14.530	0.004	0.004	0.000	0.000	0.000	0.000
49	A	288	THR	0	0.017	-0.010	18.168	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	289	ASP	-1	-0.797	-0.900	17.914	0.297	0.297	0.000	0.000	0.000	0.000
51	A	290	ALA	0	0.026	0.008	15.097	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	291	GLN	0	0.009	0.000	13.100	0.114	0.114	0.000	0.000	0.000	0.000
53	A	292	VAL	0	0.002	0.011	15.547	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	293	GLN	0	-0.030	-0.024	15.553	0.007	0.007	0.000	0.000	0.000	0.000
55	A	294	THR	0	0.016	0.000	11.654	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	295	VAL	0	0.049	0.033	14.942	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	296	ARG	1	0.911	0.955	17.182	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	297	LYS	1	0.961	0.988	14.869	-0.252	-0.252	0.000	0.000	0.000	0.000
59	A	298	ILE	0	0.024	0.010	12.222	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	299	ALA	0	-0.009	-0.006	16.276	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	300	GLU	-1	-0.939	-0.965	19.974	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	301	GLU	-1	-0.928	-0.960	14.726	-0.562	-0.562	0.000	0.000	0.000	0.000
63	A	302	GLU	-1	-0.872	-0.944	16.794	-0.646	-0.646	0.000	0.000	0.000	0.000
64	A	303	GLY	0	-0.023	0.012	20.204	0.006	0.006	0.000	0.000	0.000	0.000
65	A	304	VAL	0	-0.049	-0.016	21.931	0.016	0.016	0.000	0.000	0.000	0.000
66	A	305	PRO	0	-0.001	0.011	24.005	0.020	0.020	0.000	0.000	0.000	0.000
67	A	306	ILE	0	0.049	0.004	22.396	0.007	0.007	0.000	0.000	0.000	0.000
68	A	307	LEU	0	-0.011	0.000	25.940	0.013	0.013	0.000	0.000	0.000	0.000
69	A	308	GLN	0	-0.033	-0.018	28.740	0.018	0.018	0.000	0.000	0.000	0.000
70	A	309	ARG	1	0.818	0.878	30.093	0.024	0.024	0.000	0.000	0.000	0.000
71	A	310	ILE	0	0.026	0.020	30.547	0.000	0.000	0.000	0.000	0.000	0.000
72	A	311	PRO	0	0.038	0.009	31.769	0.004	0.004	0.000	0.000	0.000	0.000
73	A	312	LEU	0	0.064	0.043	31.834	0.003	0.003	0.000	0.000	0.000	0.000
74	A	313	ALA	0	0.004	0.003	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	314	ARG	1	0.820	0.886	27.573	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	315	ALA	0	0.053	0.029	30.258	0.005	0.005	0.000	0.000	0.000	0.000
77	A	316	LEU	0	0.035	0.014	28.720	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	317	TYR	0	-0.052	-0.037	22.781	0.003	0.003	0.000	0.000	0.000	0.000
79	A	318	TRP	0	-0.022	-0.006	27.067	0.011	0.011	0.000	0.000	0.000	0.000
80	A	319	ASP	-1	-0.876	-0.926	29.570	0.036	0.036	0.000	0.000	0.000	0.000
81	A	320	ALA	0	-0.035	-0.008	28.850	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	321	LEU	0	-0.016	-0.009	26.328	0.015	0.015	0.000	0.000	0.000	0.000
83	A	322	VAL	0	-0.011	-0.016	21.369	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	323	ASP	-1	-0.857	-0.921	23.202	-0.171	-0.171	0.000	0.000	0.000	0.000
85	A	324	HIS	0	-0.085	-0.038	26.201	0.009	0.009	0.000	0.000	0.000	0.000
86	A	325	TYR	0	-0.027	-0.034	29.592	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	326	ILE	0	-0.028	-0.015	31.209	0.010	0.010	0.000	0.000	0.000	0.000
88	A	327	PRO	0	0.045	0.028	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	328	ALA	0	0.039	0.008	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	329	GLU	-1	-0.901	-0.954	38.151	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	330	GLN	0	-0.020	-0.017	34.193	0.000	0.000	0.000	0.000	0.000	0.000
92	A	331	ILE	0	-0.003	0.009	36.600	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	332	GLU	-1	-0.888	-0.949	38.384	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	333	ALA	0	-0.019	-0.008	36.564	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	334	THR	0	-0.028	-0.035	32.769	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	335	ALA	0	0.020	0.007	34.917	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	336	GLU	-1	-0.803	-0.881	36.340	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	337	VAL	0	-0.038	-0.017	31.553	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	338	LEU	0	-0.027	-0.011	31.246	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	339	ARG	1	0.828	0.943	34.141	0.044	0.044	0.000	0.000	0.000	0.000

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