FMO DATABASE

FMODB ID: K9533

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1271494.490326
FMO2-HF: Nuclear repulsion	1217420.806086
FMO2-HF: Total energy	-54073.68424
FMO2-MP2: Total energy	-54232.573734

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.
131.375	133.713	-0.001	-1.07	-1.265	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 : 0.972 / q_NPA : 0.967

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	0.030	0.014	3.572	-8.112	-5.992	-0.001	-1.038	-1.080	0.002
4	A	9	LYS	1	0.897	0.969	6.148	28.565	28.565	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.870	-0.919	9.785	-21.216	-21.216	0.000	0.000	0.000	0.000
6	A	11	PRO	0	0.037	0.024	12.756	0.409	0.409	0.000	0.000	0.000	0.000
7	A	12	ALA	0	-0.023	-0.016	16.390	0.077	0.077	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.022	-0.002	19.185	0.137	0.137	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.029	0.019	22.821	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.045	-0.009	24.994	0.322	0.322	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.956	0.962	27.018	9.581	9.581	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.056	0.038	26.733	-0.372	-0.372	0.000	0.000	0.000	0.000
13	A	18	ILE	0	-0.156	-0.081	26.992	0.483	0.483	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.795	-0.916	27.362	-9.448	-9.448	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.016	0.016	26.778	-0.264	-0.264	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.823	-0.902	22.724	-11.785	-11.785	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.027	-0.022	22.421	-0.502	-0.502	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.011	0.006	21.440	0.498	0.498	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.918	0.967	22.921	9.674	9.674	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.045	0.007	19.154	0.143	0.143	0.000	0.000	0.000	0.000
21	A	26	MET	0	0.025	0.022	22.847	0.203	0.203	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.034	-0.050	13.087	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.959	0.965	14.601	16.830	16.830	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.030	0.019	19.614	0.271	0.271	0.000	0.000	0.000	0.000
25	A	30	GLN	0	0.065	0.049	22.325	0.452	0.452	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.021	-0.018	22.767	-0.420	-0.420	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.024	0.012	17.311	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.005	-0.014	22.620	0.038	0.038	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.004	0.000	15.450	-0.405	-0.405	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.838	0.914	19.230	12.965	12.965	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.016	-0.009	17.744	-0.775	-0.775	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.000	-0.012	12.214	0.506	0.506	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.045	-0.020	13.183	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.003	0.023	17.467	0.185	0.185	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.834	-0.894	20.620	-11.856	-11.856	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.034	-0.018	24.223	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.015	-0.001	26.633	0.100	0.100	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.925	-0.981	28.955	-9.943	-9.943	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.050	-0.026	31.450	0.342	0.342	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.941	0.961	30.715	9.310	9.310	0.000	0.000	0.000	0.000
41	A	46	HIS	0	0.098	0.090	32.010	0.089	0.089	0.000	0.000	0.000	0.000
42	A	47	PRO	0	-0.012	-0.015	31.671	0.287	0.287	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.936	0.955	34.689	7.842	7.842	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.935	0.956	35.985	7.894	7.894	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.025	0.024	36.707	0.176	0.176	0.000	0.000	0.000	0.000
46	A	51	VAL	0	-0.014	-0.008	35.594	-0.271	-0.271	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.878	-0.921	32.239	-8.841	-8.841	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.951	0.971	35.772	7.842	7.842	0.000	0.000	0.000	0.000
49	A	54	TYR	0	0.016	-0.006	32.198	-0.147	-0.147	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.024	0.042	31.837	-0.280	-0.280	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.019	-0.013	31.970	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.877	-0.933	32.583	-8.616	-8.616	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.025	0.001	27.721	-0.254	-0.254	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.019	-0.004	28.154	-0.363	-0.363	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.001	-0.004	29.562	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	61	PHE	0	-0.042	-0.015	24.051	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	62	THR	0	0.002	-0.028	24.179	-0.326	-0.326	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.862	0.929	25.911	8.937	8.937	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.977	0.991	28.241	9.303	9.303	0.000	0.000	0.000	0.000
60	A	65	MET	0	-0.039	-0.010	20.694	0.018	0.018	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.020	-0.024	20.944	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.877	-0.938	24.556	-9.650	-9.650	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.077	-0.029	27.247	0.385	0.385	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.042	0.003	22.123	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.932	0.963	22.637	12.478	12.478	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.929	0.963	18.231	15.041	15.041	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.027	0.023	18.374	-0.150	-0.150	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.955	-0.981	13.302	-20.098	-20.098	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.015	-0.007	13.241	0.384	0.384	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.816	-0.892	7.774	-30.052	-30.052	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.026	0.012	8.868	1.217	1.217	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.715	-0.789	7.703	-28.131	-28.131	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.926	0.936	4.105	34.159	34.377	0.000	-0.032	-0.185	0.000
74	A	79	GLY	0	0.002	0.023	6.691	0.406	0.406	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.029	0.011	10.366	-1.204	-1.204	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.960	0.977	7.052	22.901	22.901	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.032	0.023	13.384	0.094	0.094	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.796	-0.883	17.216	-12.277	-12.277	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.930	0.954	19.839	10.530	10.530	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.028	-0.016	23.161	0.334	0.334	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.020	0.022	21.952	0.248	0.248	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.828	0.913	21.019	11.490	11.490	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.067	0.024	16.903	-0.361	-0.361	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.059	-0.026	14.559	0.415	0.415	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.004	-0.003	12.926	-1.119	-1.119	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.030	-0.072	9.384	1.214	1.214	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.029	0.016	13.447	-0.475	-0.475	0.000	0.000	0.000	0.000
88	A	93	TYR	0	-0.069	-0.071	10.157	-0.087	-0.087	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.062	0.031	16.118	0.337	0.337	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.834	-0.928	19.178	-13.410	-13.410	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.005	0.000	15.150	0.023	0.023	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.943	0.973	15.535	13.027	13.027	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.054	-0.008	12.325	0.439	0.439	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.061	0.016	16.418	0.520	0.520	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.002	-0.013	15.855	0.288	0.288	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.822	-0.902	16.607	-14.633	-14.633	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.020	0.021	18.498	0.629	0.629	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.023	-0.011	21.627	0.541	0.541	0.000	0.000	0.000	0.000
99	A	104	VAL	0	0.012	0.019	20.211	0.468	0.468	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.809	0.893	22.184	12.466	12.466	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.023	-0.013	23.866	0.751	0.751	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.018	0.023	26.347	0.464	0.464	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.026	-0.018	26.724	0.415	0.415	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.014	-0.002	23.380	0.062	0.062	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.922	0.976	24.634	9.984	9.984	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.019	-0.022	18.791	-0.333	-0.333	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.026	0.001	19.828	0.389	0.389	0.000	0.000	0.000	0.000
108	A	113	TYR	0	-0.004	-0.014	20.895	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.042	-0.011	15.614	-0.351	-0.351	0.000	0.000	0.000	0.000
110	A	115	TYR	0	0.025	0.012	16.968	0.378	0.378	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.946	0.980	13.586	17.291	17.291	0.000	0.000	0.000	0.000
112	A	117	PRO	0	0.030	0.004	9.590	0.743	0.743	0.000	0.000	0.000	0.000
113	A	118	ASN	0	-0.022	0.000	10.014	-2.840	-2.840	0.000	0.000	0.000	0.000
114	A	119	ASN	0	0.038	-0.007	10.769	0.235	0.235	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.041	-0.051	5.713	-0.851	-0.851	0.000	0.000	0.000	0.000
116	A	121	HIS	1	0.830	0.920	8.266	26.108	26.108	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.742	-0.867	11.294	-15.590	-15.590	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.003	-0.010	13.787	1.239	1.239	0.000	0.000	0.000	0.000
119	A	124	HIS	0	-0.010	-0.011	13.566	0.625	0.625	0.000	0.000	0.000	0.000
120	A	125	LEU	0	0.051	0.036	15.135	0.807	0.807	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.907	0.936	17.445	15.205	15.205	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.922	0.973	15.668	18.950	18.950	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.027	-0.056	19.707	0.505	0.505	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.859	-0.933	21.542	-11.664	-11.664	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.042	-0.017	23.408	0.613	0.613	0.000	0.000	0.000	0.000
126	A	131	GLN	0	-0.057	-0.031	24.539	0.298	0.298	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.052	0.023	25.791	0.478	0.478	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.903	0.951	26.936	11.232	11.232	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.940	0.978	29.180	10.584	10.584	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.842	-0.914	29.171	-10.457	-10.457	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.909	0.969	32.187	8.883	8.883	0.000	0.000	0.000	0.000
132	A	137	LEU	0	0.028	0.024	28.768	0.246	0.246	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.015	-0.026	30.683	0.111	0.111	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.014	0.005	29.469	0.271	0.271	0.000	0.000	0.000	0.000
135	A	140	TRP	0	-0.059	-0.039	26.850	0.249	0.249	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.053	-0.010	32.747	0.257	0.257	0.000	0.000	0.000	0.000

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