FMO DATABASE

FMODB ID: MV73Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1170501.309377
FMO2-HF: Nuclear repulsion	1115195.367506
FMO2-HF: Total energy	-55305.94187
FMO2-MP2: Total energy	-55467.598445

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.
-68.35	-66.928	11.938	-7.085	-6.274	-0.07

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 : 0.951 / q_NPA : 0.975

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	B	12	THR	0	-0.034	-0.035	1.778	-43.207	-42.238	11.938	-6.842	-6.064	-0.069
4	B	13	PHE	0	0.048	0.030	4.150	2.517	2.970	0.000	-0.243	-0.210	-0.001
5	B	14	ASN	0	-0.017	-0.010	5.943	0.291	0.291	0.000	0.000	0.000	0.000
6	B	15	ASN	0	-0.027	-0.016	9.490	2.645	2.645	0.000	0.000	0.000	0.000
7	B	16	THR	0	0.019	0.008	13.280	-0.392	-0.392	0.000	0.000	0.000	0.000
8	B	17	VAL	0	0.009	0.006	16.247	0.362	0.362	0.000	0.000	0.000	0.000
9	B	18	VAL	0	-0.038	-0.012	19.668	-0.104	-0.104	0.000	0.000	0.000	0.000
10	B	19	ASP	-1	-0.874	-0.932	23.112	-10.858	-10.858	0.000	0.000	0.000	0.000
11	B	20	ALA	0	-0.034	-0.016	26.795	-0.197	-0.197	0.000	0.000	0.000	0.000
12	B	21	PRO	0	-0.023	-0.024	28.594	0.318	0.318	0.000	0.000	0.000	0.000
13	B	22	CYS	0	-0.035	0.020	30.526	-0.259	-0.259	0.000	0.000	0.000	0.000
14	B	23	SER	0	0.012	0.019	34.383	0.133	0.133	0.000	0.000	0.000	0.000
15	B	24	ILE	0	-0.044	-0.024	35.942	0.056	0.056	0.000	0.000	0.000	0.000
16	B	25	SER	0	-0.010	0.006	39.601	-0.068	-0.068	0.000	0.000	0.000	0.000
17	B	26	GLN	0	0.004	-0.024	41.764	0.138	0.138	0.000	0.000	0.000	0.000
18	B	27	LYS	1	0.810	0.890	45.162	6.245	6.245	0.000	0.000	0.000	0.000
19	B	28	SER	0	-0.006	-0.011	47.318	0.058	0.058	0.000	0.000	0.000	0.000
20	B	29	ALA	0	-0.004	-0.004	44.918	-0.110	-0.110	0.000	0.000	0.000	0.000
21	B	30	ASP	-1	-0.885	-0.930	45.021	-6.661	-6.661	0.000	0.000	0.000	0.000
22	B	31	GLN	0	-0.055	-0.029	42.393	-0.065	-0.065	0.000	0.000	0.000	0.000
23	B	32	SER	0	-0.011	-0.007	47.336	0.101	0.101	0.000	0.000	0.000	0.000
24	B	33	ILE	0	-0.012	-0.011	51.105	-0.049	-0.049	0.000	0.000	0.000	0.000
25	B	34	ASP	-1	-0.830	-0.906	53.968	-5.397	-5.397	0.000	0.000	0.000	0.000
26	B	35	PHE	0	-0.022	-0.036	56.657	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	36	GLY	0	-0.014	0.008	60.461	0.090	0.090	0.000	0.000	0.000	0.000
28	B	37	GLN	0	-0.042	-0.028	62.980	0.078	0.078	0.000	0.000	0.000	0.000
29	B	38	LEU	0	0.030	0.018	64.356	0.034	0.034	0.000	0.000	0.000	0.000
30	B	39	SER	0	-0.021	-0.016	68.246	0.052	0.052	0.000	0.000	0.000	0.000
31	B	40	LYS	1	0.909	0.941	69.954	4.658	4.658	0.000	0.000	0.000	0.000
32	B	41	SER	0	0.031	0.016	72.388	-0.020	-0.020	0.000	0.000	0.000	0.000
33	B	42	PHE	0	-0.016	0.001	69.675	0.036	0.036	0.000	0.000	0.000	0.000
34	B	43	LEU	0	0.016	0.012	67.368	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.808	-0.896	71.133	-4.399	-4.399	0.000	0.000	0.000	0.000
36	B	45	ALA	0	-0.035	-0.018	73.942	0.020	0.020	0.000	0.000	0.000	0.000
37	B	46	GLY	0	-0.010	0.008	72.241	0.032	0.032	0.000	0.000	0.000	0.000
38	B	47	GLY	0	-0.028	-0.004	71.149	-0.037	-0.037	0.000	0.000	0.000	0.000
39	B	48	VAL	0	-0.026	-0.033	64.844	-0.045	-0.045	0.000	0.000	0.000	0.000
40	B	49	SER	0	-0.017	-0.005	62.322	0.030	0.030	0.000	0.000	0.000	0.000
41	B	50	LYS	1	0.850	0.915	58.630	5.544	5.544	0.000	0.000	0.000	0.000
42	B	51	PRO	0	0.037	0.010	59.354	-0.040	-0.040	0.000	0.000	0.000	0.000
43	B	52	MET	0	-0.014	0.021	57.007	-0.040	-0.040	0.000	0.000	0.000	0.000
44	B	53	ASP	-1	-0.817	-0.920	54.021	-5.812	-5.812	0.000	0.000	0.000	0.000
45	B	54	LEU	0	0.015	0.014	49.464	-0.055	-0.055	0.000	0.000	0.000	0.000
46	B	55	ASP	-1	-0.810	-0.889	47.596	-6.542	-6.542	0.000	0.000	0.000	0.000
47	B	56	ILE	0	0.002	0.012	42.969	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	57	GLU	-1	-0.892	-0.924	40.195	-7.974	-7.974	0.000	0.000	0.000	0.000
49	B	58	LEU	0	-0.012	-0.007	37.734	-0.118	-0.118	0.000	0.000	0.000	0.000
50	B	59	VAL	0	0.027	-0.002	35.570	-0.098	-0.098	0.000	0.000	0.000	0.000
51	B	60	ASN	0	-0.031	-0.034	30.851	-0.122	-0.122	0.000	0.000	0.000	0.000
52	B	62	ASP	-1	-0.808	-0.874	30.535	-9.822	-9.822	0.000	0.000	0.000	0.000
53	B	63	ILE	0	0.043	0.005	32.445	0.161	0.161	0.000	0.000	0.000	0.000
54	B	64	THR	0	-0.089	-0.081	33.768	0.311	0.311	0.000	0.000	0.000	0.000
55	B	65	ALA	0	-0.044	-0.010	34.830	0.174	0.174	0.000	0.000	0.000	0.000
56	B	66	PHE	0	0.030	0.003	36.079	0.161	0.161	0.000	0.000	0.000	0.000
57	B	67	LYS	1	0.847	0.922	38.315	8.472	8.472	0.000	0.000	0.000	0.000
58	B	68	GLY	0	0.042	0.037	41.719	0.015	0.015	0.000	0.000	0.000	0.000
59	B	69	GLY	0	0.022	-0.004	44.047	0.083	0.083	0.000	0.000	0.000	0.000
60	B	70	ASN	0	-0.008	0.010	43.706	-0.047	-0.047	0.000	0.000	0.000	0.000
61	B	71	GLY	0	0.037	0.016	41.118	0.048	0.048	0.000	0.000	0.000	0.000
62	B	72	ALA	0	0.064	0.042	39.591	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	73	LYS	1	0.818	0.894	41.745	7.107	7.107	0.000	0.000	0.000	0.000
64	B	74	LYS	1	0.853	0.912	40.505	7.523	7.523	0.000	0.000	0.000	0.000
65	B	75	GLY	0	0.121	0.066	39.397	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	76	THR	0	-0.027	-0.011	34.384	0.186	0.186	0.000	0.000	0.000	0.000
67	B	77	VAL	0	0.023	0.011	35.608	-0.196	-0.196	0.000	0.000	0.000	0.000
68	B	78	LYS	1	0.771	0.883	38.254	7.673	7.673	0.000	0.000	0.000	0.000
69	B	79	LEU	0	0.030	0.032	41.749	-0.089	-0.089	0.000	0.000	0.000	0.000
70	B	80	ALA	0	0.027	0.010	43.693	0.154	0.154	0.000	0.000	0.000	0.000
71	B	81	PHE	0	0.030	0.027	46.125	-0.114	-0.114	0.000	0.000	0.000	0.000
72	B	82	THR	0	-0.041	-0.026	48.655	0.004	0.004	0.000	0.000	0.000	0.000
73	B	83	GLY	0	0.035	0.018	50.340	-0.090	-0.090	0.000	0.000	0.000	0.000
74	B	84	PRO	0	-0.002	0.019	53.048	0.039	0.039	0.000	0.000	0.000	0.000
75	B	85	ILE	0	-0.008	-0.002	56.510	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	86	VAL	0	0.008	0.020	59.091	0.067	0.067	0.000	0.000	0.000	0.000
77	B	87	ASN	0	-0.007	-0.015	62.562	-0.081	-0.081	0.000	0.000	0.000	0.000
78	B	88	GLY	0	-0.001	-0.006	63.374	0.081	0.081	0.000	0.000	0.000	0.000
79	B	89	HIS	1	0.854	0.927	62.629	5.044	5.044	0.000	0.000	0.000	0.000
80	B	90	SER	0	0.047	0.010	56.987	0.009	0.009	0.000	0.000	0.000	0.000
81	B	91	ASP	-1	-0.850	-0.930	57.026	-5.481	-5.481	0.000	0.000	0.000	0.000
82	B	92	GLU	-1	-0.781	-0.854	58.559	-5.046	-5.046	0.000	0.000	0.000	0.000
83	B	93	LEU	0	-0.015	0.014	54.321	0.005	0.005	0.000	0.000	0.000	0.000
84	B	94	ASP	-1	-0.858	-0.938	57.958	-5.121	-5.121	0.000	0.000	0.000	0.000
85	B	95	THR	0	-0.095	-0.063	58.825	-0.096	-0.096	0.000	0.000	0.000	0.000
86	B	96	ASN	0	-0.060	-0.029	56.708	0.086	0.086	0.000	0.000	0.000	0.000
87	B	97	GLY	0	0.055	0.001	60.681	-0.019	-0.019	0.000	0.000	0.000	0.000
88	B	98	GLY	0	-0.017	-0.001	63.991	0.075	0.075	0.000	0.000	0.000	0.000
89	B	99	THR	0	0.014	0.007	65.300	0.069	0.069	0.000	0.000	0.000	0.000
90	B	100	GLY	0	0.061	0.040	67.542	0.063	0.063	0.000	0.000	0.000	0.000
91	B	101	LEU	0	-0.053	-0.021	64.812	0.030	0.030	0.000	0.000	0.000	0.000
92	B	102	ALA	0	0.018	0.019	62.210	-0.050	-0.050	0.000	0.000	0.000	0.000
93	B	103	ILE	0	-0.023	-0.017	57.173	0.042	0.042	0.000	0.000	0.000	0.000
94	B	104	VAL	0	-0.003	0.013	58.699	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	105	VAL	0	0.025	0.006	52.760	-0.011	-0.011	0.000	0.000	0.000	0.000
96	B	106	GLN	0	-0.036	-0.009	55.434	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	107	GLY	0	0.054	0.023	51.716	-0.057	-0.057	0.000	0.000	0.000	0.000
98	B	108	ALA	0	-0.028	-0.035	51.492	-0.070	-0.070	0.000	0.000	0.000	0.000
99	B	109	GLY	0	0.003	0.013	53.565	0.007	0.007	0.000	0.000	0.000	0.000
100	B	110	LYS	1	0.855	0.920	51.515	6.318	6.318	0.000	0.000	0.000	0.000
101	B	111	ASN	0	0.011	-0.007	55.182	-0.092	-0.092	0.000	0.000	0.000	0.000
102	B	112	VAL	0	-0.030	-0.002	51.633	-0.076	-0.076	0.000	0.000	0.000	0.000
103	B	113	VAL	0	0.000	-0.002	53.167	0.129	0.129	0.000	0.000	0.000	0.000
104	B	114	PHE	0	-0.011	-0.024	52.176	-0.160	-0.160	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.783	-0.875	53.303	-6.008	-6.008	0.000	0.000	0.000	0.000
106	B	116	GLY	0	-0.016	0.006	49.850	-0.024	-0.024	0.000	0.000	0.000	0.000
107	B	117	SER	0	-0.071	-0.048	49.389	-0.104	-0.104	0.000	0.000	0.000	0.000
108	B	118	GLU	-1	-0.854	-0.904	45.247	-7.324	-7.324	0.000	0.000	0.000	0.000
109	B	119	GLY	0	0.016	0.001	47.348	0.185	0.185	0.000	0.000	0.000	0.000
110	B	120	ASP	-1	-0.858	-0.939	47.015	-6.814	-6.814	0.000	0.000	0.000	0.000
111	B	121	ALA	0	0.031	0.026	42.353	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	122	ASN	0	-0.053	-0.017	42.660	-0.205	-0.205	0.000	0.000	0.000	0.000
113	B	123	THR	0	-0.025	-0.028	44.605	0.082	0.082	0.000	0.000	0.000	0.000
114	B	124	LEU	0	-0.007	0.016	40.469	0.144	0.144	0.000	0.000	0.000	0.000
115	B	125	LYS	1	0.825	0.922	44.632	6.632	6.632	0.000	0.000	0.000	0.000
116	B	126	ASP	-1	-0.802	-0.902	42.041	-7.871	-7.871	0.000	0.000	0.000	0.000
117	B	127	GLY	0	-0.036	-0.015	42.539	0.161	0.161	0.000	0.000	0.000	0.000
118	B	128	GLU	-1	-0.866	-0.900	42.526	-6.987	-6.987	0.000	0.000	0.000	0.000
119	B	129	ASN	0	-0.044	-0.050	38.453	0.030	0.030	0.000	0.000	0.000	0.000
120	B	130	VAL	0	0.017	0.009	40.676	-0.035	-0.035	0.000	0.000	0.000	0.000
121	B	131	LEU	0	-0.012	0.001	42.473	0.134	0.134	0.000	0.000	0.000	0.000
122	B	132	HIS	1	0.759	0.836	45.593	6.811	6.811	0.000	0.000	0.000	0.000
123	B	133	TYR	0	0.035	0.019	46.721	0.020	0.020	0.000	0.000	0.000	0.000
124	B	134	THR	0	-0.059	-0.017	51.748	0.074	0.074	0.000	0.000	0.000	0.000
125	B	135	ALA	0	0.022	0.011	55.196	-0.016	-0.016	0.000	0.000	0.000	0.000
126	B	136	VAL	0	-0.025	-0.004	57.098	0.053	0.053	0.000	0.000	0.000	0.000
127	B	137	VAL	0	0.033	0.023	60.811	-0.035	-0.035	0.000	0.000	0.000	0.000
128	B	138	LYS	1	0.822	0.890	62.916	5.057	5.057	0.000	0.000	0.000	0.000
129	B	139	LYS	1	0.841	0.934	65.903	4.401	4.401	0.000	0.000	0.000	0.000
130	B	140	SER	0	0.027	0.018	65.935	-0.021	-0.021	0.000	0.000	0.000	0.000
131	B	141	SER	0	-0.081	-0.091	66.307	0.109	0.109	0.000	0.000	0.000	0.000
132	B	142	ALA	0	-0.005	0.006	67.467	0.024	0.024	0.000	0.000	0.000	0.000
133	B	143	VAL	0	-0.013	-0.020	69.067	0.056	0.056	0.000	0.000	0.000	0.000
134	B	144	GLY	0	-0.012	-0.010	72.728	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	145	ALA	0	-0.034	0.002	70.234	0.014	0.014	0.000	0.000	0.000	0.000
136	B	146	ALA	0	0.002	-0.006	72.133	0.044	0.044	0.000	0.000	0.000	0.000
137	B	147	VAL	0	-0.034	-0.018	69.979	-0.054	-0.054	0.000	0.000	0.000	0.000
138	B	148	THR	0	-0.042	-0.015	70.701	0.108	0.108	0.000	0.000	0.000	0.000
139	B	149	GLU	-1	-0.853	-0.933	70.309	-4.703	-4.703	0.000	0.000	0.000	0.000
140	B	150	GLY	0	-0.001	-0.006	68.080	0.009	0.009	0.000	0.000	0.000	0.000
141	B	151	ALA	0	-0.015	-0.004	62.876	-0.021	-0.021	0.000	0.000	0.000	0.000
142	B	152	PHE	0	-0.004	-0.011	61.003	0.027	0.027	0.000	0.000	0.000	0.000
143	B	153	SER	0	0.016	0.012	56.739	-0.086	-0.086	0.000	0.000	0.000	0.000
144	B	154	ALA	0	0.023	0.006	56.025	0.057	0.057	0.000	0.000	0.000	0.000
145	B	155	VAL	0	0.018	0.010	49.723	-0.059	-0.059	0.000	0.000	0.000	0.000
146	B	156	ALA	0	-0.001	0.000	50.494	0.080	0.080	0.000	0.000	0.000	0.000
147	B	157	ASN	0	-0.027	-0.007	45.752	-0.081	-0.081	0.000	0.000	0.000	0.000
148	B	158	PHE	0	0.049	0.013	41.601	0.063	0.063	0.000	0.000	0.000	0.000
149	B	159	ASN	0	-0.051	-0.032	42.396	-0.276	-0.276	0.000	0.000	0.000	0.000
150	B	160	LEU	0	0.018	0.007	38.301	0.064	0.064	0.000	0.000	0.000	0.000
151	B	161	THR	0	-0.023	-0.014	38.265	-0.218	-0.218	0.000	0.000	0.000	0.000
152	B	162	TYR	0	0.041	0.015	33.629	0.032	0.032	0.000	0.000	0.000	0.000
153	B	163	GLN	0	-0.019	-0.002	32.712	0.038	0.038	0.000	0.000	0.000	0.000

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