FMO DATABASE

FMODB ID: QV76Y

Calculation Name: 2PJW-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJW

Chain ID: H

ChEMBL ID:

UniProt ID: P38753

Base Structure: X-ray

Registration Date: 2023-09-20

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-468982.605353
FMO2-HF: Nuclear repulsion	433892.219587
FMO2-HF: Total energy	-35090.385766
FMO2-MP2: Total energy	-35191.077878

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(H:288:LYS)

Summations of interaction energy for fragment #1(H:288:LYS)

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.
99.101	103.356	6.434	-3.627	-7.062	-0.011

Interaction energy analysis for fragmet #1(H:288:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.023 / q_NPA : 0.994

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	H	290	ALA	0	0.028	0.012	2.676	1.290	3.395	0.118	-0.833	-1.390	0.002
4	H	291	ILE	0	0.005	0.002	2.179	1.957	2.625	3.726	-1.710	-2.685	-0.004
5	H	292	VAL	0	0.007	0.002	4.514	3.337	3.501	-0.001	-0.023	-0.140	0.000
6	H	293	PHE	0	-0.033	-0.024	6.796	3.009	3.009	0.000	0.000	0.000	0.000
7	H	294	SER	0	0.008	0.020	7.495	2.777	2.777	0.000	0.000	0.000	0.000
8	H	295	GLN	0	0.017	0.010	9.520	2.937	2.937	0.000	0.000	0.000	0.000
9	H	296	LYS	1	0.941	0.971	11.719	19.671	19.671	0.000	0.000	0.000	0.000
10	H	297	THR	0	0.033	0.013	13.778	0.559	0.559	0.000	0.000	0.000	0.000
11	H	298	THR	0	0.033	0.021	14.034	0.929	0.929	0.000	0.000	0.000	0.000
12	H	299	ILE	0	-0.009	0.005	12.639	0.591	0.591	0.000	0.000	0.000	0.000
13	H	300	ASP	-1	-0.902	-0.942	17.029	-13.422	-13.422	0.000	0.000	0.000	0.000
14	H	301	GLN	0	0.003	-0.011	19.611	0.246	0.246	0.000	0.000	0.000	0.000
15	H	302	LEU	0	0.036	0.013	18.679	0.552	0.552	0.000	0.000	0.000	0.000
16	H	303	HIS	0	-0.029	-0.009	20.900	0.486	0.486	0.000	0.000	0.000	0.000
17	H	304	ASN	0	-0.025	-0.017	22.455	0.530	0.530	0.000	0.000	0.000	0.000
18	H	305	SER	0	0.001	0.006	24.190	0.431	0.431	0.000	0.000	0.000	0.000
19	H	306	LEU	0	0.049	0.018	22.732	0.427	0.427	0.000	0.000	0.000	0.000
20	H	307	ASN	0	-0.112	-0.059	26.372	0.710	0.710	0.000	0.000	0.000	0.000
21	H	308	ALA	0	0.021	0.005	28.101	0.361	0.361	0.000	0.000	0.000	0.000
22	H	309	ALA	0	0.058	0.037	29.947	0.345	0.345	0.000	0.000	0.000	0.000
23	H	310	SER	0	-0.078	-0.048	29.843	0.307	0.307	0.000	0.000	0.000	0.000
24	H	311	LYS	1	0.896	0.945	31.827	9.151	9.151	0.000	0.000	0.000	0.000
25	H	312	THR	0	-0.028	-0.007	34.709	0.282	0.282	0.000	0.000	0.000	0.000
26	H	313	GLY	0	-0.024	-0.002	35.259	0.201	0.201	0.000	0.000	0.000	0.000
27	H	314	ASN	0	-0.007	-0.012	33.195	0.018	0.018	0.000	0.000	0.000	0.000
28	H	315	SER	0	-0.033	-0.039	32.839	-0.048	-0.048	0.000	0.000	0.000	0.000
29	H	316	ASN	0	0.040	0.032	32.315	-0.370	-0.370	0.000	0.000	0.000	0.000
30	H	317	GLU	-1	-0.852	-0.916	32.285	-8.676	-8.676	0.000	0.000	0.000	0.000
31	H	318	VAL	0	0.020	-0.002	27.789	-0.186	-0.186	0.000	0.000	0.000	0.000
32	H	319	LEU	0	-0.068	-0.026	28.197	-0.300	-0.300	0.000	0.000	0.000	0.000
33	H	320	GLN	0	-0.108	-0.041	27.992	-0.440	-0.440	0.000	0.000	0.000	0.000
34	H	321	ASP	-1	-0.824	-0.919	27.623	-10.876	-10.876	0.000	0.000	0.000	0.000
35	H	322	PRO	0	0.016	-0.002	25.473	-0.324	-0.324	0.000	0.000	0.000	0.000
36	H	323	HIS	0	0.064	0.048	21.722	-0.590	-0.590	0.000	0.000	0.000	0.000
37	H	324	ILE	0	0.008	0.007	22.085	-0.719	-0.719	0.000	0.000	0.000	0.000
38	H	325	GLY	0	0.014	0.013	21.968	-0.583	-0.583	0.000	0.000	0.000	0.000
39	H	326	ASP	-1	-0.870	-0.941	19.624	-14.117	-14.117	0.000	0.000	0.000	0.000
40	H	327	MET	0	-0.057	-0.028	17.711	-0.937	-0.937	0.000	0.000	0.000	0.000
41	H	328	TYR	0	0.011	0.001	17.145	-1.106	-1.106	0.000	0.000	0.000	0.000
42	H	329	GLY	0	-0.018	-0.014	16.919	-0.942	-0.942	0.000	0.000	0.000	0.000
43	H	330	SER	0	-0.054	-0.024	13.286	-0.950	-0.950	0.000	0.000	0.000	0.000
44	H	331	VAL	0	-0.017	-0.009	12.347	-1.877	-1.877	0.000	0.000	0.000	0.000
45	H	332	THR	0	-0.026	-0.009	13.010	-1.286	-1.286	0.000	0.000	0.000	0.000
46	H	333	PRO	0	-0.005	-0.006	11.127	-0.655	-0.655	0.000	0.000	0.000	0.000
47	H	334	LEU	0	-0.028	-0.021	8.028	-3.129	-3.129	0.000	0.000	0.000	0.000
48	H	335	ARG	1	0.980	1.012	9.630	16.712	16.712	0.000	0.000	0.000	0.000
49	H	336	PRO	0	0.066	0.039	8.962	-0.596	-0.596	0.000	0.000	0.000	0.000
50	H	337	GLN	0	0.007	0.006	3.477	-9.142	-8.577	0.021	-0.162	-0.424	-0.001
51	H	338	VAL	0	0.054	0.016	6.783	-1.908	-1.908	0.000	0.000	0.000	0.000
52	H	339	THR	0	-0.035	-0.036	9.160	1.766	1.766	0.000	0.000	0.000	0.000
53	H	340	ARG	1	0.801	0.883	2.406	60.807	61.320	2.569	-0.857	-2.224	-0.008
54	H	341	MET	0	-0.103	-0.047	4.027	1.992	2.232	0.001	-0.042	-0.199	0.000
55	H	342	LEU	0	0.009	0.019	7.545	1.961	1.961	0.000	0.000	0.000	0.000
56	H	343	GLY	0	0.064	0.034	10.980	1.546	1.546	0.000	0.000	0.000	0.000
57	H	344	LYS	1	0.824	0.899	6.390	34.115	34.115	0.000	0.000	0.000	0.000
58	H	345	TYR	0	-0.030	-0.041	6.740	2.509	2.509	0.000	0.000	0.000	0.000
59	H	346	ALA	0	-0.029	0.003	12.075	1.871	1.871	0.000	0.000	0.000	0.000
60	H	347	LYS	1	0.813	0.885	13.296	18.548	18.548	0.000	0.000	0.000	0.000
61	H	348	GLU	-1	-0.773	-0.866	10.360	-26.772	-26.772	0.000	0.000	0.000	0.000
62	H	349	LYS	1	0.932	0.972	14.785	16.497	16.497	0.000	0.000	0.000	0.000
63	H	350	GLU	-1	-0.894	-0.960	17.560	-13.130	-13.130	0.000	0.000	0.000	0.000
64	H	351	ASP	-1	-0.821	-0.894	16.224	-16.892	-16.892	0.000	0.000	0.000	0.000
65	H	352	MET	0	-0.020	-0.015	17.055	0.989	0.989	0.000	0.000	0.000	0.000
66	H	353	LEU	0	-0.047	-0.022	20.393	0.890	0.890	0.000	0.000	0.000	0.000
67	H	354	SER	0	0.024	0.020	22.590	0.853	0.853	0.000	0.000	0.000	0.000
68	H	355	LEU	0	-0.010	-0.012	21.230	0.559	0.559	0.000	0.000	0.000	0.000
69	H	356	ARG	1	0.976	0.985	24.186	12.370	12.370	0.000	0.000	0.000	0.000
70	H	357	GLN	0	-0.007	0.008	26.131	0.787	0.787	0.000	0.000	0.000	0.000
71	H	358	VAL	0	0.045	0.017	27.439	0.428	0.428	0.000	0.000	0.000	0.000
72	H	359	LEU	0	-0.034	-0.012	26.889	0.364	0.364	0.000	0.000	0.000	0.000
73	H	360	ALA	0	0.067	0.030	29.779	0.392	0.392	0.000	0.000	0.000	0.000
74	H	361	ASN	0	-0.093	-0.046	31.890	0.247	0.247	0.000	0.000	0.000	0.000
75	H	362	ALA	0	0.040	0.022	32.674	0.332	0.332	0.000	0.000	0.000	0.000
76	H	363	GLU	-1	-0.903	-0.943	32.499	-9.322	-9.322	0.000	0.000	0.000	0.000
77	H	364	ARG	1	0.891	0.950	33.729	9.246	9.246	0.000	0.000	0.000	0.000
78	H	365	SER	0	-0.005	-0.004	37.306	0.291	0.291	0.000	0.000	0.000	0.000
79	H	366	TYR	0	-0.023	-0.011	37.673	0.213	0.213	0.000	0.000	0.000	0.000
80	H	367	ASN	0	0.039	-0.007	38.099	0.256	0.256	0.000	0.000	0.000	0.000
81	H	368	GLN	0	-0.030	0.000	41.381	0.276	0.276	0.000	0.000	0.000	0.000
82	H	369	LEU	0	-0.063	-0.041	42.267	0.211	0.211	0.000	0.000	0.000	0.000
83	H	370	MET	0	-0.040	-0.038	42.112	0.161	0.161	0.000	0.000	0.000	0.000
84	H	371	ASP	-1	-0.800	-0.880	44.948	-6.880	-6.880	0.000	0.000	0.000	0.000
85	H	372	ARG	1	0.832	0.932	47.376	6.643	6.643	0.000	0.000	0.000	0.000
86	H	373	ALA	0	-0.036	-0.028	47.717	0.104	0.104	0.000	0.000	0.000	0.000
87	H	374	ALA	0	-0.059	-0.016	49.618	0.068	0.068	0.000	0.000	0.000	0.000
88	H	375	ASN	0	-0.031	-0.013	50.999	0.168	0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:288:LYS)