FMO DATABASE

FMODB ID: 2N7QR

Calculation Name: 2PJW-V-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJW

Chain ID: V

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	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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-511556.15958
FMO2-HF: Nuclear repulsion	474107.316545
FMO2-HF: Total energy	-37448.843036
FMO2-MP2: Total energy	-37556.859263

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(V:348:VAL)

Summations of interaction energy for fragment #1(V:348:VAL)

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.
-5.241	0.985	1.643	-2.633	-5.237	0.002

Interaction energy analysis for fragmet #1(V:348:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	V	350	LEU	0	-0.115	-0.026	3.585	0.826	2.788	-0.021	-0.858	-1.083	0.001
4	V	351	SER	0	0.009	-0.030	6.038	-0.338	-0.338	0.000	0.000	0.000	0.000
5	V	352	ASP	-1	-0.867	-0.951	9.103	0.150	0.150	0.000	0.000	0.000	0.000
6	V	353	GLU	-1	-0.797	-0.875	11.787	0.627	0.627	0.000	0.000	0.000	0.000
7	V	354	GLU	-1	-0.803	-0.870	7.170	1.912	1.912	0.000	0.000	0.000	0.000
8	V	355	LYS	1	0.914	0.951	9.345	-0.181	-0.181	0.000	0.000	0.000	0.000
9	V	356	ASP	-1	-0.878	-0.944	12.585	0.139	0.139	0.000	0.000	0.000	0.000
10	V	357	SER	0	-0.077	-0.045	14.361	-0.029	-0.029	0.000	0.000	0.000	0.000
11	V	358	ILE	0	0.000	0.010	11.702	-0.029	-0.029	0.000	0.000	0.000	0.000
12	V	359	TYR	0	0.034	0.023	15.648	-0.028	-0.028	0.000	0.000	0.000	0.000
13	V	360	MET	0	0.014	0.022	18.751	-0.018	-0.018	0.000	0.000	0.000	0.000
14	V	361	PHE	0	0.002	-0.019	18.343	-0.010	-0.010	0.000	0.000	0.000	0.000
15	V	362	ALA	0	-0.003	-0.008	19.638	-0.013	-0.013	0.000	0.000	0.000	0.000
16	V	363	SER	0	0.005	0.003	21.352	-0.009	-0.009	0.000	0.000	0.000	0.000
17	V	364	LEU	0	-0.025	-0.018	23.390	-0.006	-0.006	0.000	0.000	0.000	0.000
18	V	365	VAL	0	-0.019	-0.009	22.329	-0.003	-0.003	0.000	0.000	0.000	0.000
19	V	366	GLU	-1	-0.889	-0.963	25.422	0.026	0.026	0.000	0.000	0.000	0.000
20	V	367	LYS	1	0.835	0.930	28.040	-0.053	-0.053	0.000	0.000	0.000	0.000
21	V	368	MET	0	-0.025	-0.005	27.920	-0.002	-0.002	0.000	0.000	0.000	0.000
22	V	369	LYS	1	0.927	0.996	27.548	-0.032	-0.032	0.000	0.000	0.000	0.000
23	V	370	SER	0	-0.009	-0.011	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
24	V	371	ARG	1	0.955	0.964	31.889	-0.064	-0.064	0.000	0.000	0.000	0.000
25	V	372	PRO	0	0.018	0.010	35.383	0.000	0.000	0.000	0.000	0.000	0.000
26	V	373	LEU	0	-0.108	-0.023	35.583	-0.001	-0.001	0.000	0.000	0.000	0.000
27	V	374	ASN	0	0.081	0.016	31.844	0.001	0.001	0.000	0.000	0.000	0.000
28	V	375	GLU	-1	-0.754	-0.911	31.493	0.063	0.063	0.000	0.000	0.000	0.000
29	V	376	ILE	0	-0.073	-0.018	32.851	0.004	0.004	0.000	0.000	0.000	0.000
30	V	377	LEU	0	-0.013	-0.007	29.112	0.002	0.002	0.000	0.000	0.000	0.000
31	V	378	GLU	-1	-1.062	-1.004	27.890	0.099	0.099	0.000	0.000	0.000	0.000
32	V	379	ASP	-1	-0.868	-0.937	29.318	0.090	0.090	0.000	0.000	0.000	0.000
33	V	380	SER	0	-0.101	-0.086	25.930	0.008	0.008	0.000	0.000	0.000	0.000
34	V	381	LYS	1	0.932	0.969	24.502	-0.143	-0.143	0.000	0.000	0.000	0.000
35	V	382	LEU	0	0.065	0.055	23.270	0.014	0.014	0.000	0.000	0.000	0.000
36	V	383	GLN	0	0.147	0.053	22.511	0.009	0.009	0.000	0.000	0.000	0.000
37	V	384	ASN	0	-0.033	-0.016	21.230	0.002	0.002	0.000	0.000	0.000	0.000
38	V	385	LEU	0	-0.028	0.004	18.226	0.040	0.040	0.000	0.000	0.000	0.000
39	V	386	ALA	0	0.035	0.019	17.769	0.025	0.025	0.000	0.000	0.000	0.000
40	V	387	GLN	0	-0.014	0.005	17.311	0.004	0.004	0.000	0.000	0.000	0.000
41	V	388	ARG	1	0.888	0.945	14.542	-0.343	-0.343	0.000	0.000	0.000	0.000
42	V	389	VAL	0	0.020	0.006	13.218	0.050	0.050	0.000	0.000	0.000	0.000
43	V	390	PHE	0	-0.022	-0.032	13.076	-0.009	-0.009	0.000	0.000	0.000	0.000
44	V	391	ALA	0	0.006	0.015	12.118	-0.032	-0.032	0.000	0.000	0.000	0.000
45	V	392	SER	0	0.005	-0.009	8.984	0.081	0.081	0.000	0.000	0.000	0.000
46	V	393	LYS	1	0.924	0.970	8.628	-0.049	-0.049	0.000	0.000	0.000	0.000
47	V	394	ALA	0	0.057	0.030	8.589	-0.117	-0.117	0.000	0.000	0.000	0.000
48	V	395	ARG	1	0.833	0.897	3.851	-5.493	-4.899	0.035	-0.164	-0.465	0.000
49	V	396	LEU	0	0.067	0.051	4.337	-0.874	-0.810	-0.001	-0.017	-0.045	0.000
50	V	397	ASN	0	0.001	-0.007	6.642	-0.246	-0.246	0.000	0.000	0.000	0.000
51	V	398	TYR	0	-0.016	0.015	2.353	-1.892	-0.228	1.438	-0.956	-2.147	0.004
52	V	399	ALA	0	0.007	-0.007	2.940	-1.225	-0.512	0.130	-0.264	-0.580	0.000
53	V	400	LEU	0	-0.035	-0.018	3.915	-0.099	0.050	0.003	-0.010	-0.142	0.000
54	V	401	ASN	0	-0.028	-0.044	7.141	0.139	0.139	0.000	0.000	0.000	0.000
55	V	402	ASP	-1	-0.907	-0.948	3.490	-3.847	-3.005	0.058	-0.318	-0.582	-0.003
56	V	403	LYS	1	0.877	0.941	3.521	3.285	3.523	0.001	-0.046	-0.193	0.000
57	V	404	ALA	0	0.013	0.009	7.519	0.225	0.225	0.000	0.000	0.000	0.000
58	V	405	GLN	0	0.019	0.002	7.007	-0.034	-0.034	0.000	0.000	0.000	0.000
59	V	406	LYS	1	0.958	0.981	5.036	1.789	1.789	0.000	0.000	0.000	0.000
60	V	407	TYR	0	0.038	0.026	9.637	0.129	0.129	0.000	0.000	0.000	0.000
61	V	408	ASN	0	0.042	0.013	12.447	0.126	0.126	0.000	0.000	0.000	0.000
62	V	409	THR	0	-0.010	0.000	12.009	0.057	0.057	0.000	0.000	0.000	0.000
63	V	410	LEU	0	-0.011	-0.015	11.400	0.048	0.048	0.000	0.000	0.000	0.000
64	V	411	ILE	0	-0.053	-0.002	15.186	0.052	0.052	0.000	0.000	0.000	0.000
65	V	412	GLU	-1	-0.980	-1.001	17.474	-0.272	-0.272	0.000	0.000	0.000	0.000
66	V	413	MET	0	-0.036	-0.017	16.215	0.017	0.017	0.000	0.000	0.000	0.000
67	V	414	ASN	0	-0.002	0.006	19.062	0.034	0.034	0.000	0.000	0.000	0.000
68	V	415	GLY	0	0.017	0.006	20.977	0.023	0.023	0.000	0.000	0.000	0.000
69	V	416	LYS	1	0.993	0.992	21.337	0.244	0.244	0.000	0.000	0.000	0.000
70	V	417	ILE	0	0.009	-0.002	21.050	0.015	0.015	0.000	0.000	0.000	0.000
71	V	418	SER	0	-0.038	-0.011	24.824	0.018	0.018	0.000	0.000	0.000	0.000
72	V	419	GLU	-1	-0.929	-0.983	27.078	-0.144	-0.144	0.000	0.000	0.000	0.000
73	V	420	ILE	0	0.009	0.016	26.074	0.011	0.011	0.000	0.000	0.000	0.000
74	V	421	MET	0	-0.108	-0.039	26.632	0.011	0.011	0.000	0.000	0.000	0.000
75	V	422	ASN	0	-0.006	-0.034	30.754	0.004	0.004	0.000	0.000	0.000	0.000
76	V	423	ILE	0	-0.046	-0.030	32.293	0.009	0.009	0.000	0.000	0.000	0.000
77	V	424	TYR	0	-0.006	-0.012	33.601	0.007	0.007	0.000	0.000	0.000	0.000
78	V	425	ASP	-1	-0.780	-0.868	34.274	-0.098	-0.098	0.000	0.000	0.000	0.000
79	V	426	ARG	1	0.933	0.983	34.499	0.108	0.108	0.000	0.000	0.000	0.000
80	V	427	LEU	0	-0.049	-0.026	37.581	0.005	0.005	0.000	0.000	0.000	0.000
81	V	428	LEU	0	-0.015	-0.010	38.577	0.005	0.005	0.000	0.000	0.000	0.000
82	V	429	GLU	-1	-0.911	-0.953	40.957	-0.066	-0.066	0.000	0.000	0.000	0.000
83	V	430	GLN	0	-0.023	-0.022	42.794	0.004	0.004	0.000	0.000	0.000	0.000
84	V	431	GLN	0	-0.051	-0.010	43.956	0.006	0.006	0.000	0.000	0.000	0.000
85	V	432	LEU	0	0.039	0.012	43.706	0.003	0.003	0.000	0.000	0.000	0.000
86	V	433	GLN	0	0.024	0.008	46.895	0.003	0.003	0.000	0.000	0.000	0.000
87	V	434	SER	0	-0.056	-0.032	48.581	0.003	0.003	0.000	0.000	0.000	0.000
88	V	435	ILE	0	-0.039	-0.012	48.080	0.002	0.002	0.000	0.000	0.000	0.000
89	V	436	ASN	0	-0.041	-0.014	51.050	0.003	0.003	0.000	0.000	0.000	0.000
90	V	437	LEU	0	-0.052	-0.004	52.416	0.002	0.002	0.000	0.000	0.000	0.000
91	V	438	SER	0	-0.075	-0.041	55.017	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(V:348:VAL)