FMO DATABASE

FMODB ID: 5263Z

Calculation Name: 4K14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K14

Chain ID: A

ChEMBL ID:

UniProt ID: P00644

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	136
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1277794.392154
FMO2-HF: Nuclear repulsion	1223719.706048
FMO2-HF: Total energy	-54074.686106
FMO2-MP2: Total energy	-54233.607083

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:6:LYS)

Summations of interaction energy for fragment #1(A:6: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.
130.988	133.51	0.023	-1.273	-1.273	0.002

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.979

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	8	HIS	0	-0.017	-0.014	3.413	-8.273	-5.850	0.024	-1.267	-1.181	0.002
4	A	9	LYS	1	0.856	0.929	6.099	27.013	27.013	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.756	-0.849	9.714	-20.723	-20.723	0.000	0.000	0.000	0.000
6	A	11	PRO	0	0.015	0.010	12.771	0.433	0.433	0.000	0.000	0.000	0.000
7	A	12	ALA	0	-0.006	-0.005	16.287	0.114	0.114	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.012	-0.004	19.207	0.270	0.270	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.007	0.010	22.834	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.032	0.000	25.064	0.258	0.258	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.929	0.945	27.192	9.569	9.569	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.060	0.050	26.962	-0.385	-0.385	0.000	0.000	0.000	0.000
13	A	18	ILE	0	-0.063	-0.041	27.350	0.442	0.442	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.724	-0.836	27.634	-9.084	-9.084	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.054	0.028	27.128	-0.252	-0.252	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.764	-0.841	23.459	-11.585	-11.585	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.015	-0.041	22.576	-0.620	-0.620	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.006	0.000	21.762	0.444	0.444	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.952	0.976	23.955	9.939	9.939	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.043	0.017	19.566	0.173	0.173	0.000	0.000	0.000	0.000
21	A	26	MET	0	0.040	0.031	23.418	0.167	0.167	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.029	-0.058	14.001	-0.366	-0.366	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.849	0.904	13.403	18.754	18.754	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.053	0.040	19.638	0.163	0.163	0.000	0.000	0.000	0.000
25	A	30	GLN	0	0.043	0.030	22.698	0.569	0.569	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.015	-0.019	23.505	-0.381	-0.381	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.021	0.003	18.358	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.016	-0.015	23.164	0.007	0.007	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.005	-0.001	15.963	-0.432	-0.432	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.741	0.848	19.548	12.974	12.974	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.006	0.002	17.877	-0.838	-0.838	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.001	0.000	12.461	0.430	0.430	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.051	-0.024	13.257	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.025	0.004	17.347	0.223	0.223	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.820	-0.895	20.533	-11.985	-11.985	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.041	-0.016	24.177	0.021	0.021	0.000	0.000	0.000	0.000
37	A	42	PRO	0	0.005	0.011	26.793	0.039	0.039	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.911	-0.964	29.437	-9.691	-9.691	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.070	-0.083	31.431	0.305	0.305	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.798	0.883	30.929	9.475	9.475	0.000	0.000	0.000	0.000
41	A	46	HIS	0	0.076	0.060	32.434	0.168	0.168	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.037	0.008	31.933	0.305	0.305	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.906	0.961	35.123	7.656	7.656	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.904	0.954	36.270	7.858	7.858	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.029	0.030	37.304	0.159	0.159	0.000	0.000	0.000	0.000
46	A	51	VAL	0	-0.041	-0.022	36.020	-0.257	-0.257	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.860	-0.925	32.704	-8.725	-8.725	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.892	0.940	35.567	8.030	8.030	0.000	0.000	0.000	0.000
49	A	54	TYR	0	0.000	-0.021	32.130	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.028	0.042	31.602	-0.306	-0.306	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.023	-0.009	31.928	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.819	-0.905	33.140	-8.542	-8.542	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.032	0.015	27.903	-0.228	-0.228	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.013	-0.005	28.330	-0.390	-0.390	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.003	-0.004	29.728	-0.159	-0.159	0.000	0.000	0.000	0.000
56	A	61	PHE	0	-0.032	-0.009	24.252	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	62	THR	0	0.004	-0.022	24.596	-0.328	-0.328	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.813	0.886	26.126	8.868	8.868	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.974	0.991	28.343	9.368	9.368	0.000	0.000	0.000	0.000
60	A	65	MET	0	-0.036	-0.004	20.481	0.009	0.009	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.031	-0.024	21.201	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.847	-0.908	24.569	-9.550	-9.550	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.076	-0.033	26.796	0.431	0.431	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.026	0.001	22.201	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.935	0.962	23.191	12.387	12.387	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.955	0.980	17.252	15.514	15.514	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.028	0.019	18.891	0.005	0.005	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.944	-0.973	13.492	-19.476	-19.476	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.026	-0.006	13.702	0.348	0.348	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.766	-0.850	8.091	-28.021	-28.021	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.025	0.016	9.966	0.688	0.688	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.723	-0.802	7.891	-28.317	-28.317	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.939	0.940	4.518	31.388	31.487	-0.001	-0.006	-0.092	0.000
74	A	79	GLY	0	0.026	0.034	6.930	0.102	0.102	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.023	0.015	10.521	-1.022	-1.022	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.912	0.938	7.638	23.412	23.412	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.039	0.028	14.330	0.067	0.067	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.781	-0.880	18.097	-12.090	-12.090	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.928	0.960	20.532	10.336	10.336	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.026	-0.013	23.738	0.456	0.456	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.021	0.021	22.450	0.222	0.222	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.801	0.896	21.804	11.390	11.390	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.048	0.020	17.854	-0.380	-0.380	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.048	-0.025	15.232	0.222	0.222	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.010	-0.003	12.948	-1.260	-1.260	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.007	-0.046	9.599	1.248	1.248	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.029	0.015	13.579	-0.524	-0.524	0.000	0.000	0.000	0.000
88	A	93	TYR	0	-0.073	-0.080	10.388	0.080	0.080	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.071	0.042	16.387	0.319	0.319	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.837	-0.929	19.273	-13.056	-13.056	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.027	0.014	15.239	0.164	0.164	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.847	0.927	15.518	13.213	13.213	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.029	0.000	12.144	0.645	0.645	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.055	0.011	16.538	0.480	0.480	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.002	-0.016	16.110	0.285	0.285	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.834	-0.905	16.758	-14.291	-14.291	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.040	0.027	18.688	0.618	0.618	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.004	-0.002	21.906	0.544	0.544	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.006	0.005	20.621	0.448	0.448	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.772	0.857	22.072	12.290	12.290	0.000	0.000	0.000	0.000
101	A	106	GLN	0	0.013	0.008	23.906	0.687	0.687	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.018	0.021	26.432	0.455	0.455	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.040	-0.025	26.921	0.392	0.392	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.013	-0.016	23.514	0.052	0.052	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.936	0.985	24.814	9.851	9.851	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.027	-0.030	18.788	-0.361	-0.361	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.003	0.014	20.023	0.266	0.266	0.000	0.000	0.000	0.000
108	A	113	TYR	0	0.021	0.002	20.836	-0.347	-0.347	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.044	-0.024	15.836	-0.440	-0.440	0.000	0.000	0.000	0.000
110	A	115	TYR	0	0.015	0.011	16.687	0.328	0.328	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.939	0.980	13.247	16.827	16.827	0.000	0.000	0.000	0.000
112	A	117	PRO	0	0.059	0.024	9.218	0.751	0.751	0.000	0.000	0.000	0.000
113	A	118	ASN	0	-0.037	-0.022	9.865	-2.908	-2.908	0.000	0.000	0.000	0.000
114	A	119	ASN	0	0.006	-0.031	10.763	0.342	0.342	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.046	-0.053	5.913	-0.707	-0.707	0.000	0.000	0.000	0.000
116	A	121	HIS	1	0.857	0.941	8.374	24.728	24.728	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.714	-0.836	11.697	-15.463	-15.463	0.000	0.000	0.000	0.000
118	A	123	GLN	0	0.014	0.002	14.047	1.238	1.238	0.000	0.000	0.000	0.000
119	A	124	HIS	0	-0.048	-0.019	13.784	-0.625	-0.625	0.000	0.000	0.000	0.000
120	A	125	LEU	0	0.056	0.026	15.419	0.812	0.812	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.887	0.930	17.734	14.987	14.987	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.892	0.962	15.762	18.624	18.624	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.022	-0.045	20.018	0.547	0.547	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.793	-0.889	21.816	-11.392	-11.392	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.014	0.001	23.605	0.566	0.566	0.000	0.000	0.000	0.000
126	A	131	GLN	0	-0.001	-0.006	24.775	0.458	0.458	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.051	0.024	25.925	0.445	0.445	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.816	0.905	25.997	11.498	11.498	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.907	0.948	28.852	10.864	10.864	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.806	-0.866	29.047	-10.471	-10.471	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.864	0.947	32.117	9.107	9.107	0.000	0.000	0.000	0.000
132	A	137	LEU	0	0.018	0.017	28.591	0.226	0.226	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.008	-0.025	30.790	0.111	0.111	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.011	0.012	29.603	0.271	0.271	0.000	0.000	0.000	0.000
135	A	140	TRP	0	-0.034	-0.025	26.592	0.129	0.129	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.033	-0.012	32.657	0.244	0.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)