FMO DATABASE

FMODB ID: N1VJQ

Calculation Name: 1KLX-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KLX

Chain ID: A

ChEMBL ID:

UniProt ID: O25103

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1124880.273746
FMO2-HF: Nuclear repulsion	1071754.340796
FMO2-HF: Total energy	-53125.93295
FMO2-MP2: Total energy	-53276.364685

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
2.915	4.118	-0.005	-0.657	-0.541	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.022

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	A	4	GLY	0	-0.007	0.004	3.850	0.309	1.512	-0.005	-0.657	-0.541	-0.001
4	A	5	GLY	0	0.002	-0.017	5.213	0.384	0.384	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.014	0.014	4.923	0.210	0.210	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.186	0.092	7.100	0.085	0.085	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.940	0.973	9.979	0.654	0.654	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.928	0.966	8.786	0.239	0.239	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.856	-0.929	10.825	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.007	-0.011	13.030	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.893	0.940	12.341	0.488	0.488	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.961	0.987	14.894	0.100	0.100	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.018	0.013	16.574	0.024	0.024	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.053	-0.014	18.672	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.084	0.034	21.092	0.021	0.021	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.009	-0.001	22.350	0.009	0.009	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.054	0.007	21.601	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.059	-0.017	24.945	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.889	0.931	27.045	0.068	0.068	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.120	0.077	28.038	0.004	0.004	0.000	0.000	0.000	0.000
21	A	30	CYS	0	-0.165	-0.067	27.642	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.853	-0.942	30.887	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.009	0.002	32.723	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.018	-0.011	34.069	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.871	-0.918	31.135	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.026	-0.004	32.364	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.038	0.014	28.781	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.078	0.068	28.172	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.079	0.044	27.845	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.006	-0.022	23.878	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.069	-0.033	23.520	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.022	-0.015	24.315	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.052	-0.007	23.207	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.005	0.001	18.545	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.017	-0.017	17.021	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.091	-0.041	14.428	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.029	0.010	17.641	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.035	0.031	21.205	0.021	0.021	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.989	0.958	22.947	0.153	0.153	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.047	0.043	26.519	0.017	0.017	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.891	0.936	23.528	0.134	0.134	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.027	0.022	26.031	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.024	0.041	27.387	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.068	0.037	28.950	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.003	-0.017	23.190	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.007	-0.015	29.850	0.005	0.005	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.043	-0.024	32.318	0.007	0.007	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.982	1.004	32.167	0.069	0.069	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.010	0.016	32.581	0.004	0.004	0.000	0.000	0.000	0.000
50	A	60	CYS	0	-0.155	-0.084	34.647	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.928	-0.975	37.520	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.076	-0.029	34.857	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.052	-0.025	38.815	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.036	0.030	34.642	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.066	0.013	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.028	-0.037	33.947	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.031	0.001	33.887	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.929	0.963	35.574	0.053	0.053	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.013	-0.017	32.274	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.032	-0.002	34.303	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.036	0.008	35.495	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.781	-0.867	34.459	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.066	-0.035	29.571	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.006	-0.006	35.136	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.787	-0.898	38.693	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.034	-0.041	33.865	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.040	-0.018	37.203	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.905	0.967	29.177	0.101	0.101	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.012	-0.029	27.980	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.027	0.031	32.524	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.975	1.001	35.888	0.050	0.050	0.000	0.000	0.000	0.000
72	A	75	LYS	1	1.013	0.988	39.271	0.051	0.051	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.905	-0.947	40.758	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.023	0.007	43.128	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.984	1.003	44.893	0.035	0.035	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.902	0.971	41.779	0.049	0.049	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.003	-0.010	41.303	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.045	0.029	42.249	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	GLN	0	-0.038	-0.019	44.844	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.009	-0.003	40.145	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.007	-0.021	38.380	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.008	0.002	42.847	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.922	0.967	41.866	0.043	0.043	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.006	-0.002	40.527	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	CYS	0	-0.082	-0.025	41.975	0.003	0.003	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.032	-0.033	45.143	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.088	-0.042	41.343	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.027	-0.006	43.207	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.831	-0.912	38.576	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	93	GLN	0	0.055	0.014	40.524	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.821	-0.900	36.994	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.000	-0.011	40.497	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.074	0.050	41.868	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.020	-0.023	39.011	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.031	-0.009	43.609	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.047	0.009	46.382	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.048	0.028	45.369	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.776	0.897	42.396	0.042	0.042	0.000	0.000	0.000	0.000
99	A	103	GLN	0	0.071	0.043	48.183	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	TYR	0	0.072	0.052	51.239	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.039	-0.034	49.851	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.044	0.029	51.947	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.850	0.937	44.716	0.039	0.039	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.028	-0.036	47.529	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.001	0.010	48.557	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.002	0.000	51.389	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.973	0.984	54.562	0.025	0.025	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.049	-0.027	55.115	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.833	-0.913	55.883	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.986	1.002	56.766	0.018	0.018	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.051	-0.036	53.994	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.018	0.001	52.507	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.049	0.027	52.720	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.975	1.006	54.384	0.019	0.019	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.108	-0.086	48.920	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	PHE	0	0.029	0.007	47.525	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.849	-0.926	50.426	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.827	0.920	47.999	0.027	0.027	0.000	0.000	0.000	0.000
119	A	123	ALA	0	0.008	-0.002	46.154	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.060	-0.023	46.611	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.968	0.977	48.447	0.021	0.021	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.107	-0.052	44.564	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.027	0.015	44.138	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.042	-0.007	43.495	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.836	-0.940	43.021	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.873	-0.931	43.286	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.082	-0.040	46.006	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.030	0.008	49.136	0.001	0.001	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.100	-0.047	47.802	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.083	-0.038	51.628	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	NME	0	-0.004	0.021	53.758	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )