FMO DATABASE

FMODB ID: KG753

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

Total energy (hartree)

FMO2-HF: Electronic energy	-468602.45126
FMO2-HF: Nuclear repulsion	433511.481109
FMO2-HF: Total energy	-35090.97015
FMO2-MP2: Total energy	-35191.4768

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.
102.284	107.18	3.261	-2.616	-5.544	-0.01

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 : 1.012 / q_NPA : 0.998

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	0.009	3.188	2.682	4.370	0.009	-0.718	-0.980	0.002
4	H	291	ILE	0	-0.002	0.008	2.620	2.150	3.494	1.003	-0.697	-1.651	-0.002
5	H	292	VAL	0	0.025	0.012	5.198	3.112	3.231	-0.001	-0.006	-0.113	0.000
6	H	293	PHE	0	-0.038	-0.033	7.143	3.126	3.126	0.000	0.000	0.000	0.000
7	H	294	SER	0	-0.015	-0.013	7.806	2.572	2.572	0.000	0.000	0.000	0.000
8	H	295	GLN	0	0.045	0.032	9.795	2.863	2.863	0.000	0.000	0.000	0.000
9	H	296	LYS	1	0.933	0.977	12.074	20.224	20.224	0.000	0.000	0.000	0.000
10	H	297	THR	0	0.040	0.018	14.249	0.511	0.511	0.000	0.000	0.000	0.000
11	H	298	THR	0	0.028	0.003	14.217	0.956	0.956	0.000	0.000	0.000	0.000
12	H	299	ILE	0	-0.015	-0.012	12.591	0.527	0.527	0.000	0.000	0.000	0.000
13	H	300	ASP	-1	-0.876	-0.930	16.980	-13.049	-13.049	0.000	0.000	0.000	0.000
14	H	301	GLN	0	0.024	0.013	19.988	0.340	0.340	0.000	0.000	0.000	0.000
15	H	302	LEU	0	0.028	0.033	18.773	0.605	0.605	0.000	0.000	0.000	0.000
16	H	303	HIS	0	-0.028	-0.008	21.061	0.517	0.517	0.000	0.000	0.000	0.000
17	H	304	ASN	0	-0.075	-0.059	22.731	0.586	0.586	0.000	0.000	0.000	0.000
18	H	305	SER	0	-0.003	-0.011	24.436	0.464	0.464	0.000	0.000	0.000	0.000
19	H	306	LEU	0	0.041	0.015	22.953	0.447	0.447	0.000	0.000	0.000	0.000
20	H	307	ASN	0	-0.072	-0.028	26.700	0.703	0.703	0.000	0.000	0.000	0.000
21	H	308	ALA	0	0.051	0.030	28.480	0.361	0.361	0.000	0.000	0.000	0.000
22	H	309	ALA	0	0.044	0.037	29.939	0.343	0.343	0.000	0.000	0.000	0.000
23	H	310	SER	0	-0.086	-0.058	29.901	0.290	0.290	0.000	0.000	0.000	0.000
24	H	311	LYS	1	0.894	0.948	31.938	9.330	9.330	0.000	0.000	0.000	0.000
25	H	312	THR	0	-0.024	-0.012	34.709	0.308	0.308	0.000	0.000	0.000	0.000
26	H	313	GLY	0	-0.008	0.000	35.370	0.236	0.236	0.000	0.000	0.000	0.000
27	H	314	ASN	0	-0.005	-0.019	33.732	-0.060	-0.060	0.000	0.000	0.000	0.000
28	H	315	SER	0	-0.043	-0.028	33.023	-0.031	-0.031	0.000	0.000	0.000	0.000
29	H	316	ASN	0	0.039	0.016	32.336	-0.424	-0.424	0.000	0.000	0.000	0.000
30	H	317	GLU	-1	-0.870	-0.923	32.669	-8.625	-8.625	0.000	0.000	0.000	0.000
31	H	318	VAL	0	0.017	-0.003	27.984	-0.184	-0.184	0.000	0.000	0.000	0.000
32	H	319	LEU	0	-0.057	-0.027	28.080	-0.383	-0.383	0.000	0.000	0.000	0.000
33	H	320	GLN	0	-0.053	-0.019	28.657	-0.347	-0.347	0.000	0.000	0.000	0.000
34	H	321	ASP	-1	-0.862	-0.925	27.992	-10.758	-10.758	0.000	0.000	0.000	0.000
35	H	322	PRO	0	0.026	0.011	25.863	-0.420	-0.420	0.000	0.000	0.000	0.000
36	H	323	HIS	0	0.021	0.017	22.267	-0.537	-0.537	0.000	0.000	0.000	0.000
37	H	324	ILE	0	-0.011	-0.009	22.455	-0.674	-0.674	0.000	0.000	0.000	0.000
38	H	325	GLY	0	0.010	0.008	22.323	-0.576	-0.576	0.000	0.000	0.000	0.000
39	H	326	ASP	-1	-0.874	-0.934	19.530	-14.084	-14.084	0.000	0.000	0.000	0.000
40	H	327	MET	0	-0.050	-0.007	18.097	-1.015	-1.015	0.000	0.000	0.000	0.000
41	H	328	TYR	0	0.003	0.002	17.532	-1.035	-1.035	0.000	0.000	0.000	0.000
42	H	329	GLY	0	-0.001	0.004	17.468	-0.852	-0.852	0.000	0.000	0.000	0.000
43	H	330	SER	0	-0.055	-0.039	13.748	-1.095	-1.095	0.000	0.000	0.000	0.000
44	H	331	VAL	0	-0.013	-0.016	12.776	-1.878	-1.878	0.000	0.000	0.000	0.000
45	H	332	THR	0	-0.033	-0.024	13.380	-1.189	-1.189	0.000	0.000	0.000	0.000
46	H	333	PRO	0	-0.011	-0.007	11.550	-0.911	-0.911	0.000	0.000	0.000	0.000
47	H	334	LEU	0	-0.009	-0.001	8.048	-3.209	-3.209	0.000	0.000	0.000	0.000
48	H	335	ARG	1	0.973	1.006	9.689	16.580	16.580	0.000	0.000	0.000	0.000
49	H	336	PRO	0	0.045	0.015	9.416	-0.340	-0.340	0.000	0.000	0.000	0.000
50	H	337	GLN	0	0.024	0.018	3.548	-12.174	-11.555	0.018	-0.231	-0.406	-0.001
51	H	338	VAL	0	0.046	0.016	7.056	-2.048	-2.048	0.000	0.000	0.000	0.000
52	H	339	THR	0	-0.026	-0.021	9.593	1.144	1.144	0.000	0.000	0.000	0.000
53	H	340	ARG	1	0.803	0.876	2.254	64.546	65.521	2.233	-0.945	-2.263	-0.009
54	H	341	MET	0	-0.092	-0.027	4.358	0.904	1.055	-0.001	-0.019	-0.131	0.000
55	H	342	LEU	0	0.003	0.003	7.744	1.808	1.808	0.000	0.000	0.000	0.000
56	H	343	GLY	0	0.029	0.018	11.087	1.465	1.465	0.000	0.000	0.000	0.000
57	H	344	LYS	1	0.810	0.894	5.792	37.280	37.280	0.000	0.000	0.000	0.000
58	H	345	TYR	0	-0.014	-0.031	6.072	2.501	2.501	0.000	0.000	0.000	0.000
59	H	346	ALA	0	-0.019	0.000	11.781	1.921	1.921	0.000	0.000	0.000	0.000
60	H	347	LYS	1	0.857	0.922	13.053	19.056	19.056	0.000	0.000	0.000	0.000
61	H	348	GLU	-1	-0.764	-0.877	9.762	-28.841	-28.841	0.000	0.000	0.000	0.000
62	H	349	LYS	1	0.944	0.976	14.053	16.752	16.752	0.000	0.000	0.000	0.000
63	H	350	GLU	-1	-0.882	-0.943	17.031	-13.374	-13.374	0.000	0.000	0.000	0.000
64	H	351	ASP	-1	-0.857	-0.905	15.963	-17.100	-17.100	0.000	0.000	0.000	0.000
65	H	352	MET	0	-0.016	-0.012	16.777	0.998	0.998	0.000	0.000	0.000	0.000
66	H	353	LEU	0	-0.062	-0.033	19.667	0.950	0.950	0.000	0.000	0.000	0.000
67	H	354	SER	0	0.014	-0.001	21.898	0.863	0.863	0.000	0.000	0.000	0.000
68	H	355	LEU	0	-0.010	-0.005	20.662	0.617	0.617	0.000	0.000	0.000	0.000
69	H	356	ARG	1	0.966	0.981	23.572	12.737	12.737	0.000	0.000	0.000	0.000
70	H	357	GLN	0	-0.003	0.011	25.486	0.814	0.814	0.000	0.000	0.000	0.000
71	H	358	VAL	0	0.057	0.025	26.900	0.439	0.439	0.000	0.000	0.000	0.000
72	H	359	LEU	0	-0.031	-0.009	25.991	0.355	0.355	0.000	0.000	0.000	0.000
73	H	360	ALA	0	0.119	0.061	28.997	0.400	0.400	0.000	0.000	0.000	0.000
74	H	361	ASN	0	-0.095	-0.034	31.338	0.202	0.202	0.000	0.000	0.000	0.000
75	H	362	ALA	0	0.029	0.028	31.905	0.374	0.374	0.000	0.000	0.000	0.000
76	H	363	GLU	-1	-0.881	-0.948	31.519	-9.625	-9.625	0.000	0.000	0.000	0.000
77	H	364	ARG	1	0.837	0.903	32.772	9.540	9.540	0.000	0.000	0.000	0.000
78	H	365	SER	0	-0.015	-0.019	36.583	0.306	0.306	0.000	0.000	0.000	0.000
79	H	366	TYR	0	-0.018	-0.014	37.140	0.196	0.196	0.000	0.000	0.000	0.000
80	H	367	ASN	0	0.002	-0.021	37.606	0.309	0.309	0.000	0.000	0.000	0.000
81	H	368	GLN	0	-0.018	-0.001	40.809	0.283	0.283	0.000	0.000	0.000	0.000
82	H	369	LEU	0	-0.051	-0.030	41.503	0.212	0.212	0.000	0.000	0.000	0.000
83	H	370	MET	0	-0.028	-0.011	41.837	0.149	0.149	0.000	0.000	0.000	0.000
84	H	371	ASP	-1	-0.804	-0.897	44.605	-6.913	-6.913	0.000	0.000	0.000	0.000
85	H	372	ARG	1	0.844	0.926	46.970	6.717	6.717	0.000	0.000	0.000	0.000
86	H	373	ALA	0	-0.063	-0.036	47.250	0.086	0.086	0.000	0.000	0.000	0.000
87	H	374	ALA	0	0.009	0.022	48.368	0.068	0.068	0.000	0.000	0.000	0.000
88	H	375	ASN	0	-0.070	-0.026	50.079	0.210	0.210	0.000	0.000	0.000	0.000

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