FMO DATABASE

FMODB ID: LZ2J9

Calculation Name: 2UY6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UY6

Chain ID: B

ChEMBL ID:

UniProt ID: P04127

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1168762.371052
FMO2-HF: Nuclear repulsion	1113457.557382
FMO2-HF: Total energy	-55304.813669
FMO2-MP2: Total energy	-55466.542771

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(B:10:LYS)

Summations of interaction energy for fragment #1(B:10: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.
-37.912	-33.974	0.031	-1.845	-2.125	0

Interaction energy analysis for fragmet #1(B:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.996 / q_NPA : 1.002

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

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].
3	B	12	THR	0	-0.058	-0.034	3.158	-12.374	-8.541	0.032	-1.838	-2.028
4	B	13	PHE	0	0.025	0.010	5.270	2.869	2.974	-0.001	-0.007	-0.097
5	B	14	ASN	0	-0.003	-0.007	7.505	-0.472	-0.472	0.000	0.000	0.000
6	B	15	ASN	0	-0.025	-0.017	10.797	2.131	2.131	0.000	0.000	0.000
7	B	16	THR	0	0.013	0.009	14.454	-0.421	-0.421	0.000	0.000	0.000
8	B	17	VAL	0	0.014	0.008	17.184	0.405	0.405	0.000	0.000	0.000
9	B	18	VAL	0	-0.030	-0.013	20.420	-0.044	-0.044	0.000	0.000	0.000
10	B	19	ASP	-1	-0.908	-0.945	23.771	-10.708	-10.708	0.000	0.000	0.000
11	B	20	ALA	0	-0.044	-0.014	27.380	-0.001	-0.001	0.000	0.000	0.000
12	B	21	PRO	0	-0.002	-0.009	29.332	0.247	0.247	0.000	0.000	0.000
13	B	22	CYS	0	-0.036	-0.011	31.841	-0.154	-0.154	0.000	0.000	0.000
14	B	23	SER	0	0.009	0.022	35.444	0.037	0.037	0.000	0.000	0.000
15	B	24	ILE	0	-0.033	-0.017	37.234	0.062	0.062	0.000	0.000	0.000
16	B	25	SER	0	-0.006	0.011	40.915	-0.034	-0.034	0.000	0.000	0.000
17	B	26	GLN	0	0.007	-0.004	43.236	0.093	0.093	0.000	0.000	0.000
18	B	27	LYS	1	0.895	0.944	46.597	6.214	6.214	0.000	0.000	0.000
19	B	28	SER	0	-0.032	-0.020	48.979	-0.028	-0.028	0.000	0.000	0.000
20	B	29	ALA	0	0.019	-0.002	46.594	-0.094	-0.094	0.000	0.000	0.000
21	B	30	ASP	-1	-0.907	-0.919	46.646	-6.452	-6.452	0.000	0.000	0.000
22	B	31	GLN	0	-0.088	-0.048	43.767	-0.157	-0.157	0.000	0.000	0.000
23	B	32	SER	0	0.003	-0.014	48.685	0.102	0.102	0.000	0.000	0.000
24	B	33	ILE	0	-0.023	-0.012	52.399	-0.035	-0.035	0.000	0.000	0.000
25	B	34	ASP	-1	-0.874	-0.939	55.210	-5.342	-5.342	0.000	0.000	0.000
26	B	35	PHE	0	-0.025	-0.025	58.411	0.024	0.024	0.000	0.000	0.000
27	B	36	GLY	0	0.011	0.025	61.708	0.094	0.094	0.000	0.000	0.000
28	B	37	GLN	0	-0.057	-0.030	64.011	0.074	0.074	0.000	0.000	0.000
29	B	38	LEU	0	0.050	0.017	65.350	0.024	0.024	0.000	0.000	0.000
30	B	39	SER	0	-0.027	-0.002	69.336	0.040	0.040	0.000	0.000	0.000
31	B	40	LYS	1	0.922	0.952	71.329	4.559	4.559	0.000	0.000	0.000
32	B	41	SER	0	0.037	0.012	73.737	-0.017	-0.017	0.000	0.000	0.000
33	B	42	PHE	0	-0.031	-0.014	70.952	0.028	0.028	0.000	0.000	0.000
34	B	43	LEU	0	0.023	0.010	68.197	0.002	0.002	0.000	0.000	0.000
35	B	44	GLU	-1	-0.868	-0.932	72.144	-4.344	-4.344	0.000	0.000	0.000
36	B	45	ALA	0	-0.051	-0.031	74.906	0.029	0.029	0.000	0.000	0.000
37	B	46	GLY	0	-0.026	0.001	73.318	0.031	0.031	0.000	0.000	0.000
38	B	47	GLY	0	-0.040	-0.003	72.365	-0.031	-0.031	0.000	0.000	0.000
39	B	48	VAL	0	-0.006	-0.021	65.873	-0.036	-0.036	0.000	0.000	0.000
40	B	49	SER	0	0.011	0.026	63.651	0.026	0.026	0.000	0.000	0.000
41	B	50	LYS	1	0.947	0.971	62.667	5.132	5.132	0.000	0.000	0.000
42	B	51	PRO	0	-0.007	-0.027	60.640	-0.042	-0.042	0.000	0.000	0.000
43	B	52	MET	0	-0.009	-0.002	57.972	-0.007	-0.007	0.000	0.000	0.000
44	B	53	ASP	-1	-0.877	-0.933	54.061	-5.856	-5.856	0.000	0.000	0.000
45	B	54	LEU	0	-0.036	-0.019	50.591	-0.041	-0.041	0.000	0.000	0.000
46	B	55	ASP	-1	-0.813	-0.905	48.686	-6.410	-6.410	0.000	0.000	0.000
47	B	56	ILE	0	0.002	-0.004	43.797	-0.023	-0.023	0.000	0.000	0.000
48	B	57	GLU	-1	-0.887	-0.923	41.169	-7.791	-7.791	0.000	0.000	0.000
49	B	58	LEU	0	-0.037	-0.017	38.867	-0.102	-0.102	0.000	0.000	0.000
50	B	59	VAL	0	0.037	-0.006	36.548	-0.103	-0.103	0.000	0.000	0.000
51	B	60	ASN	0	-0.032	-0.037	32.018	-0.129	-0.129	0.000	0.000	0.000
52	B	62	ASP	-1	-0.800	-0.895	31.154	-9.747	-9.747	0.000	0.000	0.000
53	B	63	ILE	0	0.041	0.007	33.177	0.179	0.179	0.000	0.000	0.000
54	B	64	THR	0	-0.020	-0.013	34.308	0.302	0.302	0.000	0.000	0.000
55	B	65	ALA	0	-0.078	-0.041	35.926	-0.073	-0.073	0.000	0.000	0.000
56	B	66	PHE	0	0.017	0.002	37.324	0.175	0.175	0.000	0.000	0.000
57	B	67	LYS	1	0.909	0.968	37.632	8.609	8.609	0.000	0.000	0.000
58	B	68	GLY	0	0.078	0.053	42.175	0.049	0.049	0.000	0.000	0.000
59	B	69	GLY	0	0.023	0.006	44.969	-0.003	-0.003	0.000	0.000	0.000
60	B	70	ASN	0	0.001	-0.006	44.141	-0.120	-0.120	0.000	0.000	0.000
61	B	71	GLY	0	0.054	0.030	41.322	0.034	0.034	0.000	0.000	0.000
62	B	72	ALA	0	0.058	0.044	39.777	-0.047	-0.047	0.000	0.000	0.000
63	B	73	LYS	1	0.821	0.895	41.924	7.044	7.044	0.000	0.000	0.000
64	B	74	LYS	1	0.855	0.910	40.877	7.367	7.367	0.000	0.000	0.000
65	B	75	GLY	0	0.121	0.064	39.924	-0.045	-0.045	0.000	0.000	0.000
66	B	76	THR	0	-0.031	-0.007	34.927	0.164	0.164	0.000	0.000	0.000
67	B	77	VAL	0	0.028	0.014	36.449	-0.187	-0.187	0.000	0.000	0.000
68	B	78	LYS	1	0.805	0.903	38.977	7.491	7.491	0.000	0.000	0.000
69	B	79	LEU	0	0.043	0.020	42.098	-0.122	-0.122	0.000	0.000	0.000
70	B	80	ALA	0	0.002	-0.005	44.471	0.160	0.160	0.000	0.000	0.000
71	B	81	PHE	0	0.036	0.034	47.072	-0.113	-0.113	0.000	0.000	0.000
72	B	82	THR	0	-0.064	-0.022	49.170	0.042	0.042	0.000	0.000	0.000
73	B	83	GLY	0	0.035	0.027	51.121	-0.081	-0.081	0.000	0.000	0.000
74	B	84	PRO	0	-0.008	0.016	53.954	0.030	0.030	0.000	0.000	0.000
75	B	85	ILE	0	0.030	0.015	57.338	0.018	0.018	0.000	0.000	0.000
76	B	86	VAL	0	0.008	0.024	59.813	0.065	0.065	0.000	0.000	0.000
77	B	87	ASN	0	-0.005	-0.012	63.569	-0.049	-0.049	0.000	0.000	0.000
78	B	88	GLY	0	-0.015	-0.015	63.839	0.080	0.080	0.000	0.000	0.000
79	B	89	HIS	1	0.873	0.927	63.331	4.972	4.972	0.000	0.000	0.000
80	B	90	SER	0	0.074	0.048	57.749	0.003	0.003	0.000	0.000	0.000
81	B	91	ASP	-1	-0.877	-0.938	57.924	-5.380	-5.380	0.000	0.000	0.000
82	B	92	GLU	-1	-0.834	-0.910	59.528	-4.957	-4.957	0.000	0.000	0.000
83	B	93	LEU	0	-0.021	-0.011	55.558	-0.012	-0.012	0.000	0.000	0.000
84	B	94	ASP	-1	-0.878	-0.945	59.021	-5.091	-5.091	0.000	0.000	0.000
85	B	95	THR	0	-0.098	-0.055	59.619	-0.086	-0.086	0.000	0.000	0.000
86	B	96	ASN	0	-0.042	-0.019	57.864	0.085	0.085	0.000	0.000	0.000
87	B	97	GLY	0	0.044	0.004	62.077	0.002	0.002	0.000	0.000	0.000
88	B	98	GLY	0	-0.033	-0.010	65.296	0.073	0.073	0.000	0.000	0.000
89	B	99	THR	0	0.034	0.027	66.377	0.065	0.065	0.000	0.000	0.000
90	B	100	GLY	0	0.061	0.031	67.955	0.072	0.072	0.000	0.000	0.000
91	B	101	LEU	0	-0.051	-0.031	65.659	0.029	0.029	0.000	0.000	0.000
92	B	102	ALA	0	0.020	0.022	63.123	-0.048	-0.048	0.000	0.000	0.000
93	B	103	ILE	0	-0.015	-0.013	57.997	0.036	0.036	0.000	0.000	0.000
94	B	104	VAL	0	0.018	0.028	59.747	-0.039	-0.039	0.000	0.000	0.000
95	B	105	VAL	0	0.016	0.000	53.638	-0.011	-0.011	0.000	0.000	0.000
96	B	106	GLN	0	-0.019	0.002	56.694	-0.027	-0.027	0.000	0.000	0.000
97	B	107	GLY	0	0.040	0.001	52.989	-0.075	-0.075	0.000	0.000	0.000
98	B	108	ALA	0	-0.037	-0.027	52.000	0.000	0.000	0.000	0.000	0.000
99	B	109	GLY	0	0.002	0.007	54.042	0.000	0.000	0.000	0.000	0.000
100	B	110	LYS	1	0.842	0.906	51.714	6.264	6.264	0.000	0.000	0.000
101	B	111	ASN	0	0.041	0.015	56.196	-0.090	-0.090	0.000	0.000	0.000
102	B	112	VAL	0	-0.027	-0.004	52.435	-0.069	-0.069	0.000	0.000	0.000
103	B	113	VAL	0	-0.019	-0.003	53.630	0.119	0.119	0.000	0.000	0.000
104	B	114	PHE	0	-0.017	-0.034	53.233	-0.148	-0.148	0.000	0.000	0.000
105	B	115	ASP	-1	-0.884	-0.935	54.064	-5.889	-5.889	0.000	0.000	0.000
106	B	116	GLY	0	-0.023	0.001	50.721	-0.040	-0.040	0.000	0.000	0.000
107	B	117	SER	0	-0.017	-0.022	51.455	-0.014	-0.014	0.000	0.000	0.000
108	B	118	GLU	-1	-0.891	-0.932	46.190	-7.097	-7.097	0.000	0.000	0.000
109	B	119	GLY	0	0.024	0.013	48.176	0.158	0.158	0.000	0.000	0.000
110	B	120	ASP	-1	-0.869	-0.945	48.035	-6.683	-6.683	0.000	0.000	0.000
111	B	121	ALA	0	0.039	0.022	43.036	-0.008	-0.008	0.000	0.000	0.000
112	B	122	ASN	0	-0.046	-0.033	43.559	-0.177	-0.177	0.000	0.000	0.000
113	B	123	THR	0	-0.070	-0.010	44.987	0.105	0.105	0.000	0.000	0.000
114	B	124	LEU	0	-0.040	-0.018	41.285	0.087	0.087	0.000	0.000	0.000
115	B	125	LYS	1	0.882	0.941	45.430	6.482	6.482	0.000	0.000	0.000
116	B	126	ASP	-1	-0.895	-0.963	43.577	-7.426	-7.426	0.000	0.000	0.000
117	B	127	GLY	0	-0.013	0.007	42.707	0.103	0.103	0.000	0.000	0.000
118	B	128	GLU	-1	-0.902	-0.940	43.504	-6.740	-6.740	0.000	0.000	0.000
119	B	129	ASN	0	-0.067	-0.057	39.848	0.024	0.024	0.000	0.000	0.000
120	B	130	VAL	0	0.018	0.016	41.745	-0.048	-0.048	0.000	0.000	0.000
121	B	131	LEU	0	-0.040	-0.008	43.617	0.109	0.109	0.000	0.000	0.000
122	B	132	HIS	1	0.811	0.876	46.728	6.620	6.620	0.000	0.000	0.000
123	B	133	TYR	0	0.028	0.025	48.071	-0.014	-0.014	0.000	0.000	0.000
124	B	134	THR	0	-0.003	0.008	53.108	0.062	0.062	0.000	0.000	0.000
125	B	135	ALA	0	0.008	0.005	56.366	-0.005	-0.005	0.000	0.000	0.000
126	B	136	VAL	0	-0.029	0.001	58.243	0.052	0.052	0.000	0.000	0.000
127	B	137	VAL	0	0.045	0.018	61.949	-0.030	-0.030	0.000	0.000	0.000
128	B	138	LYS	1	0.877	0.929	63.917	4.971	4.971	0.000	0.000	0.000
129	B	139	LYS	1	0.917	0.983	66.809	4.353	4.353	0.000	0.000	0.000
130	B	140	SER	0	0.038	0.022	67.023	-0.017	-0.017	0.000	0.000	0.000
131	B	141	SER	0	-0.081	-0.063	67.225	0.107	0.107	0.000	0.000	0.000
132	B	142	ALA	0	-0.050	-0.021	68.407	0.036	0.036	0.000	0.000	0.000
133	B	143	VAL	0	-0.009	-0.020	69.964	0.053	0.053	0.000	0.000	0.000
134	B	144	GLY	0	-0.025	-0.014	73.582	-0.004	-0.004	0.000	0.000	0.000
135	B	145	ALA	0	-0.005	0.019	71.273	0.004	0.004	0.000	0.000	0.000
136	B	146	ALA	0	-0.010	-0.018	73.204	0.047	0.047	0.000	0.000	0.000
137	B	147	VAL	0	-0.032	-0.013	70.920	-0.052	-0.052	0.000	0.000	0.000
138	B	148	THR	0	-0.059	-0.013	71.656	0.089	0.089	0.000	0.000	0.000
139	B	149	GLU	-1	-0.845	-0.935	71.456	-4.609	-4.609	0.000	0.000	0.000
140	B	150	GLY	0	0.001	-0.005	69.617	0.000	0.000	0.000	0.000	0.000
141	B	151	ALA	0	-0.029	-0.014	64.259	-0.021	-0.021	0.000	0.000	0.000
142	B	152	PHE	0	0.018	0.003	61.185	0.016	0.016	0.000	0.000	0.000
143	B	153	SER	0	-0.014	-0.012	58.156	-0.082	-0.082	0.000	0.000	0.000
144	B	154	ALA	0	0.044	0.007	57.020	0.063	0.063	0.000	0.000	0.000
145	B	155	VAL	0	0.022	0.019	50.730	-0.056	-0.056	0.000	0.000	0.000
146	B	156	ALA	0	-0.016	0.003	51.693	0.057	0.057	0.000	0.000	0.000
147	B	157	ASN	0	-0.042	-0.030	46.945	-0.166	-0.166	0.000	0.000	0.000
148	B	158	PHE	0	0.032	0.015	42.789	0.053	0.053	0.000	0.000	0.000
149	B	159	ASN	0	0.022	-0.025	43.334	-0.228	-0.228	0.000	0.000	0.000
150	B	160	LEU	0	0.018	0.017	39.212	0.062	0.062	0.000	0.000	0.000
151	B	161	THR	0	-0.036	-0.020	39.051	-0.154	-0.154	0.000	0.000	0.000
152	B	162	TYR	0	0.039	0.024	34.412	0.049	0.049	0.000	0.000	0.000
153	B	163	GLN	0	-0.012	0.002	33.122	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:LYS)