FMO DATABASE

FMODB ID: 4JV8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-769903.227573
FMO2-HF: Nuclear repulsion	730469.183174
FMO2-HF: Total energy	-39434.044399
FMO2-MP2: Total energy	-39551.807928

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.
-28.511	-29.71	17.979	-8.196	-8.585	-0.076

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 : -0.009 / q_NPA : -0.022

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	0.060	0.020	3.538	-2.814	-1.182	-0.002	-0.671	-0.960	0.002
4	A	243	GLN	0	0.017	0.007	1.945	-4.380	-6.258	7.376	-2.629	-2.869	-0.026
5	A	244	GLU	-1	-0.782	-0.876	1.844	-27.882	-28.956	10.606	-4.885	-4.648	-0.052
6	A	245	ILE	0	-0.007	0.001	4.947	0.765	0.886	-0.001	-0.011	-0.108	0.000
7	A	246	GLN	0	-0.005	0.000	7.883	0.383	0.383	0.000	0.000	0.000	0.000
8	A	247	SER	0	0.002	0.011	6.980	0.298	0.298	0.000	0.000	0.000	0.000
9	A	248	ARG	1	0.849	0.936	5.378	5.471	5.471	0.000	0.000	0.000	0.000
10	A	249	ASN	0	0.065	0.025	10.786	0.176	0.176	0.000	0.000	0.000	0.000
11	A	250	MET	0	-0.053	-0.006	12.679	0.185	0.185	0.000	0.000	0.000	0.000
12	A	251	ARG	1	0.791	0.853	11.989	1.033	1.033	0.000	0.000	0.000	0.000
13	A	252	GLU	-1	-0.911	-0.968	12.922	-1.272	-1.272	0.000	0.000	0.000	0.000
14	A	253	ASN	0	-0.029	-0.020	16.560	0.145	0.145	0.000	0.000	0.000	0.000
15	A	254	VAL	0	-0.027	-0.008	17.735	0.072	0.072	0.000	0.000	0.000	0.000
16	A	255	LYS	1	0.850	0.906	16.540	0.804	0.804	0.000	0.000	0.000	0.000
17	A	256	ARG	1	0.743	0.845	20.251	0.428	0.428	0.000	0.000	0.000	0.000
18	A	257	SER	0	-0.041	-0.018	22.788	0.030	0.030	0.000	0.000	0.000	0.000
19	A	258	SER	0	0.008	-0.006	24.662	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	259	VAL	0	-0.019	-0.003	26.989	0.008	0.008	0.000	0.000	0.000	0.000
21	A	260	VAL	0	0.005	0.007	22.207	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	261	VAL	0	0.013	0.020	25.568	0.019	0.019	0.000	0.000	0.000	0.000
23	A	262	ALA	0	0.027	0.002	25.183	0.001	0.001	0.000	0.000	0.000	0.000
24	A	263	ASN	0	0.030	0.013	25.816	0.018	0.018	0.000	0.000	0.000	0.000
25	A	264	PRO	0	0.037	0.021	23.015	0.005	0.005	0.000	0.000	0.000	0.000
26	A	265	THR	0	-0.040	-0.020	23.120	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	266	HIS	0	-0.069	-0.036	22.330	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	267	ILE	0	0.022	0.000	23.019	0.005	0.005	0.000	0.000	0.000	0.000
29	A	268	ALA	0	-0.020	-0.007	21.182	0.000	0.000	0.000	0.000	0.000	0.000
30	A	269	ILE	0	0.015	0.012	22.302	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	270	GLY	0	0.025	0.029	23.385	0.005	0.005	0.000	0.000	0.000	0.000
32	A	271	ILE	0	-0.016	-0.015	24.248	0.011	0.011	0.000	0.000	0.000	0.000
33	A	272	LEU	0	0.028	0.028	26.681	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	273	TYR	0	-0.064	-0.040	28.479	0.022	0.022	0.000	0.000	0.000	0.000
35	A	274	LYS	1	0.879	0.924	29.693	0.278	0.278	0.000	0.000	0.000	0.000
36	A	275	ARG	1	0.971	0.988	33.322	0.134	0.134	0.000	0.000	0.000	0.000
37	A	276	GLY	0	0.013	0.009	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	277	GLU	-1	-0.834	-0.893	30.794	-0.272	-0.272	0.000	0.000	0.000	0.000
39	A	278	THR	0	0.003	-0.003	31.537	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	279	PRO	0	0.001	0.003	34.795	0.006	0.006	0.000	0.000	0.000	0.000
41	A	280	LEU	0	0.012	0.006	36.460	0.007	0.007	0.000	0.000	0.000	0.000
42	A	281	PRO	0	0.009	-0.008	32.546	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	282	LEU	0	0.014	0.021	27.522	0.013	0.013	0.000	0.000	0.000	0.000
44	A	283	VAL	0	0.006	0.012	24.966	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	284	THR	0	-0.004	-0.004	22.766	0.009	0.009	0.000	0.000	0.000	0.000
46	A	285	PHE	0	0.018	0.002	19.645	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	286	LYS	1	0.822	0.903	20.458	0.100	0.100	0.000	0.000	0.000	0.000
48	A	287	TYR	0	-0.006	-0.003	14.087	0.010	0.010	0.000	0.000	0.000	0.000
49	A	288	THR	0	0.005	-0.023	18.520	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	289	ASP	-1	-0.792	-0.886	18.253	0.147	0.147	0.000	0.000	0.000	0.000
51	A	290	ALA	0	0.020	0.012	15.416	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	291	GLN	0	-0.013	-0.007	13.578	0.056	0.056	0.000	0.000	0.000	0.000
53	A	292	VAL	0	0.009	0.013	15.943	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	293	GLN	0	0.021	0.010	16.576	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	294	THR	0	-0.010	-0.005	12.041	0.009	0.009	0.000	0.000	0.000	0.000
56	A	295	VAL	0	0.054	0.022	15.257	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	296	ARG	1	0.895	0.948	17.573	0.018	0.018	0.000	0.000	0.000	0.000
58	A	297	LYS	1	0.909	0.958	14.848	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	298	ILE	0	0.045	0.019	12.381	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	299	ALA	0	-0.018	-0.012	16.444	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	300	GLU	-1	-0.953	-0.977	20.201	-0.174	-0.174	0.000	0.000	0.000	0.000
62	A	301	GLU	-1	-0.905	-0.920	14.310	-0.695	-0.695	0.000	0.000	0.000	0.000
63	A	302	GLU	-1	-0.817	-0.902	16.440	-0.778	-0.778	0.000	0.000	0.000	0.000
64	A	303	GLY	0	0.002	0.017	19.991	0.010	0.010	0.000	0.000	0.000	0.000
65	A	304	VAL	0	-0.041	-0.007	21.801	0.027	0.027	0.000	0.000	0.000	0.000
66	A	305	PRO	0	0.008	0.014	23.910	0.018	0.018	0.000	0.000	0.000	0.000
67	A	306	ILE	0	0.021	-0.005	22.466	0.002	0.002	0.000	0.000	0.000	0.000
68	A	307	LEU	0	0.003	0.006	25.971	0.021	0.021	0.000	0.000	0.000	0.000
69	A	308	GLN	0	-0.020	-0.012	28.842	0.004	0.004	0.000	0.000	0.000	0.000
70	A	309	ARG	1	0.833	0.876	30.103	0.081	0.081	0.000	0.000	0.000	0.000
71	A	310	ILE	0	0.018	0.014	30.924	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	311	PRO	0	0.032	0.011	31.989	0.002	0.002	0.000	0.000	0.000	0.000
73	A	312	LEU	0	0.070	0.047	31.999	0.003	0.003	0.000	0.000	0.000	0.000
74	A	313	ALA	0	-0.013	-0.007	27.841	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	314	ARG	1	0.810	0.878	27.387	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	315	ALA	0	0.030	0.030	30.507	0.004	0.004	0.000	0.000	0.000	0.000
77	A	316	LEU	0	0.038	0.016	28.966	0.001	0.001	0.000	0.000	0.000	0.000
78	A	317	TYR	0	-0.020	-0.026	22.710	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	318	TRP	0	-0.021	-0.004	27.198	0.007	0.007	0.000	0.000	0.000	0.000
80	A	319	ASP	-1	-0.870	-0.935	29.944	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	320	ALA	0	-0.013	-0.005	29.452	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	321	LEU	0	-0.021	-0.008	26.594	0.009	0.009	0.000	0.000	0.000	0.000
83	A	322	VAL	0	0.000	-0.007	21.518	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	323	ASP	-1	-0.794	-0.857	23.557	-0.311	-0.311	0.000	0.000	0.000	0.000
85	A	324	HIS	0	-0.065	-0.024	26.486	0.022	0.022	0.000	0.000	0.000	0.000
86	A	325	TYR	0	-0.015	-0.026	29.816	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	326	ILE	0	-0.036	-0.013	31.727	0.007	0.007	0.000	0.000	0.000	0.000
88	A	327	PRO	0	0.025	0.019	33.138	0.000	0.000	0.000	0.000	0.000	0.000
89	A	328	ALA	0	0.045	0.007	36.078	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	329	GLU	-1	-0.893	-0.957	38.448	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	330	GLN	0	-0.012	-0.009	34.616	0.001	0.001	0.000	0.000	0.000	0.000
92	A	331	ILE	0	-0.018	0.016	36.912	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	332	GLU	-1	-0.869	-0.945	38.304	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	333	ALA	0	-0.032	-0.014	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	334	THR	0	-0.020	-0.038	32.709	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	335	ALA	0	0.001	0.003	34.863	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	336	GLU	-1	-0.805	-0.862	36.199	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	337	VAL	0	-0.010	0.003	31.713	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	338	LEU	0	0.016	0.015	31.322	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	339	ARG	1	0.757	0.875	34.391	0.090	0.090	0.000	0.000	0.000	0.000

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