FMO DATABASE

FMODB ID: 946G2

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	OptHSide
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	-1169514.744423
FMO2-HF: Nuclear repulsion	1114209.311251
FMO2-HF: Total energy	-55305.433172
FMO2-MP2: Total energy	-55467.119585

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.
-55.642	-52.077	7.023	-5.192	-5.397	-0.051

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 : 0.977

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	-0.037	-0.021	1.900	-30.855	-27.659	7.023	-5.007	-5.212	-0.050
4	B	13	PHE	0	0.042	0.022	4.271	3.274	3.643	0.000	-0.185	-0.185	-0.001
5	B	14	ASN	0	-0.011	-0.012	6.097	-0.221	-0.221	0.000	0.000	0.000	0.000
6	B	15	ASN	0	-0.022	-0.012	9.635	2.565	2.565	0.000	0.000	0.000	0.000
7	B	16	THR	0	0.015	0.006	13.355	-0.309	-0.309	0.000	0.000	0.000	0.000
8	B	17	VAL	0	0.014	0.007	16.242	0.414	0.414	0.000	0.000	0.000	0.000
9	B	18	VAL	0	-0.028	-0.013	19.539	-0.005	-0.005	0.000	0.000	0.000	0.000
10	B	19	ASP	-1	-0.910	-0.944	22.913	-10.981	-10.981	0.000	0.000	0.000	0.000
11	B	20	ALA	0	-0.038	-0.010	26.540	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	21	PRO	0	0.007	-0.005	28.355	0.265	0.265	0.000	0.000	0.000	0.000
13	B	22	CYS	0	-0.022	0.002	30.790	-0.181	-0.181	0.000	0.000	0.000	0.000
14	B	23	SER	0	0.003	0.015	34.309	0.044	0.044	0.000	0.000	0.000	0.000
15	B	24	ILE	0	-0.049	-0.024	36.123	0.062	0.062	0.000	0.000	0.000	0.000
16	B	25	SER	0	-0.009	0.012	39.795	-0.044	-0.044	0.000	0.000	0.000	0.000
17	B	26	GLN	0	-0.008	-0.030	42.065	0.129	0.129	0.000	0.000	0.000	0.000
18	B	27	LYS	1	0.827	0.902	45.392	6.279	6.279	0.000	0.000	0.000	0.000
19	B	28	SER	0	-0.027	-0.019	47.818	-0.032	-0.032	0.000	0.000	0.000	0.000
20	B	29	ALA	0	0.016	-0.006	45.315	-0.101	-0.101	0.000	0.000	0.000	0.000
21	B	30	ASP	-1	-0.891	-0.918	45.358	-6.595	-6.595	0.000	0.000	0.000	0.000
22	B	31	GLN	0	-0.080	-0.042	42.913	-0.077	-0.077	0.000	0.000	0.000	0.000
23	B	32	SER	0	-0.009	-0.014	47.469	0.090	0.090	0.000	0.000	0.000	0.000
24	B	33	ILE	0	-0.012	-0.005	51.194	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	34	ASP	-1	-0.843	-0.919	54.031	-5.425	-5.425	0.000	0.000	0.000	0.000
26	B	35	PHE	0	-0.040	-0.033	56.991	0.024	0.024	0.000	0.000	0.000	0.000
27	B	36	GLY	0	0.003	0.017	60.539	0.097	0.097	0.000	0.000	0.000	0.000
28	B	37	GLN	0	-0.059	-0.033	62.803	0.080	0.080	0.000	0.000	0.000	0.000
29	B	38	LEU	0	0.043	0.015	64.157	0.025	0.025	0.000	0.000	0.000	0.000
30	B	39	SER	0	-0.019	-0.012	68.166	0.042	0.042	0.000	0.000	0.000	0.000
31	B	40	LYS	1	0.913	0.952	70.001	4.633	4.633	0.000	0.000	0.000	0.000
32	B	41	SER	0	0.032	0.012	72.583	-0.016	-0.016	0.000	0.000	0.000	0.000
33	B	42	PHE	0	-0.018	-0.002	69.750	0.028	0.028	0.000	0.000	0.000	0.000
34	B	43	LEU	0	0.030	0.013	67.059	0.002	0.002	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.811	-0.894	71.057	-4.404	-4.404	0.000	0.000	0.000	0.000
36	B	45	ALA	0	-0.043	-0.020	73.825	0.030	0.030	0.000	0.000	0.000	0.000
37	B	46	GLY	0	-0.014	0.007	72.306	0.033	0.033	0.000	0.000	0.000	0.000
38	B	47	GLY	0	-0.038	-0.002	71.328	-0.031	-0.031	0.000	0.000	0.000	0.000
39	B	48	VAL	0	-0.022	-0.030	64.931	-0.040	-0.040	0.000	0.000	0.000	0.000
40	B	49	SER	0	0.017	0.021	62.549	0.022	0.022	0.000	0.000	0.000	0.000
41	B	50	LYS	1	0.890	0.939	59.416	5.452	5.452	0.000	0.000	0.000	0.000
42	B	51	PRO	0	0.041	0.004	59.534	-0.048	-0.048	0.000	0.000	0.000	0.000
43	B	52	MET	0	-0.023	-0.009	56.900	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	53	ASP	-1	-0.878	-0.936	53.386	-5.861	-5.861	0.000	0.000	0.000	0.000
45	B	54	LEU	0	0.015	0.011	49.357	-0.041	-0.041	0.000	0.000	0.000	0.000
46	B	55	ASP	-1	-0.812	-0.891	47.696	-6.508	-6.508	0.000	0.000	0.000	0.000
47	B	56	ILE	0	-0.003	0.004	42.812	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	57	GLU	-1	-0.867	-0.915	40.041	-8.004	-8.004	0.000	0.000	0.000	0.000
49	B	58	LEU	0	-0.031	-0.014	37.937	-0.106	-0.106	0.000	0.000	0.000	0.000
50	B	59	VAL	0	0.030	-0.008	35.490	-0.117	-0.117	0.000	0.000	0.000	0.000
51	B	60	ASN	0	-0.034	-0.037	30.894	-0.124	-0.124	0.000	0.000	0.000	0.000
52	B	62	ASP	-1	-0.775	-0.855	30.341	-9.906	-9.906	0.000	0.000	0.000	0.000
53	B	63	ILE	0	0.038	0.008	32.337	0.174	0.174	0.000	0.000	0.000	0.000
54	B	64	THR	0	-0.069	-0.059	33.336	0.341	0.341	0.000	0.000	0.000	0.000
55	B	65	ALA	0	-0.070	-0.038	35.200	-0.054	-0.054	0.000	0.000	0.000	0.000
56	B	66	PHE	0	0.006	-0.008	36.243	0.199	0.199	0.000	0.000	0.000	0.000
57	B	67	LYS	1	0.872	0.934	38.197	8.414	8.414	0.000	0.000	0.000	0.000
58	B	68	GLY	0	0.062	0.047	41.477	0.057	0.057	0.000	0.000	0.000	0.000
59	B	69	GLY	0	0.015	0.000	44.361	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	70	ASN	0	0.004	0.000	43.650	-0.110	-0.110	0.000	0.000	0.000	0.000
61	B	71	GLY	0	0.051	0.025	40.898	0.039	0.039	0.000	0.000	0.000	0.000
62	B	72	ALA	0	0.060	0.044	39.463	-0.055	-0.055	0.000	0.000	0.000	0.000
63	B	73	LYS	1	0.818	0.894	41.582	7.139	7.139	0.000	0.000	0.000	0.000
64	B	74	LYS	1	0.856	0.912	40.367	7.499	7.499	0.000	0.000	0.000	0.000
65	B	75	GLY	0	0.123	0.064	39.327	-0.046	-0.046	0.000	0.000	0.000	0.000
66	B	76	THR	0	-0.034	-0.008	34.277	0.173	0.173	0.000	0.000	0.000	0.000
67	B	77	VAL	0	0.023	0.010	35.616	-0.194	-0.194	0.000	0.000	0.000	0.000
68	B	78	LYS	1	0.789	0.894	38.240	7.661	7.661	0.000	0.000	0.000	0.000
69	B	79	LEU	0	0.046	0.023	41.278	-0.130	-0.130	0.000	0.000	0.000	0.000
70	B	80	ALA	0	0.015	0.004	43.636	0.170	0.170	0.000	0.000	0.000	0.000
71	B	81	PHE	0	0.037	0.035	46.137	-0.123	-0.123	0.000	0.000	0.000	0.000
72	B	82	THR	0	-0.047	-0.023	48.377	0.023	0.023	0.000	0.000	0.000	0.000
73	B	83	GLY	0	0.051	0.035	50.146	-0.083	-0.083	0.000	0.000	0.000	0.000
74	B	84	PRO	0	-0.005	0.014	52.930	0.033	0.033	0.000	0.000	0.000	0.000
75	B	85	ILE	0	0.014	0.012	56.345	0.017	0.017	0.000	0.000	0.000	0.000
76	B	86	VAL	0	-0.002	0.020	58.833	0.066	0.066	0.000	0.000	0.000	0.000
77	B	87	ASN	0	-0.006	-0.015	62.590	-0.053	-0.053	0.000	0.000	0.000	0.000
78	B	88	GLY	0	0.001	-0.007	62.968	0.082	0.082	0.000	0.000	0.000	0.000
79	B	89	HIS	1	0.880	0.935	62.437	5.050	5.050	0.000	0.000	0.000	0.000
80	B	90	SER	0	0.046	0.029	56.823	0.004	0.004	0.000	0.000	0.000	0.000
81	B	91	ASP	-1	-0.875	-0.936	57.016	-5.461	-5.461	0.000	0.000	0.000	0.000
82	B	92	GLU	-1	-0.832	-0.876	58.623	-5.020	-5.020	0.000	0.000	0.000	0.000
83	B	93	LEU	0	-0.026	-0.010	54.420	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	94	ASP	-1	-0.855	-0.939	58.000	-5.150	-5.150	0.000	0.000	0.000	0.000
85	B	95	THR	0	-0.106	-0.051	58.533	-0.095	-0.095	0.000	0.000	0.000	0.000
86	B	96	ASN	0	-0.058	-0.031	56.926	0.069	0.069	0.000	0.000	0.000	0.000
87	B	97	GLY	0	0.056	0.012	60.909	0.002	0.002	0.000	0.000	0.000	0.000
88	B	98	GLY	0	-0.040	-0.013	64.100	0.076	0.076	0.000	0.000	0.000	0.000
89	B	99	THR	0	0.051	0.029	65.128	0.072	0.072	0.000	0.000	0.000	0.000
90	B	100	GLY	0	0.053	0.027	66.828	0.075	0.075	0.000	0.000	0.000	0.000
91	B	101	LEU	0	-0.051	-0.029	64.667	0.029	0.029	0.000	0.000	0.000	0.000
92	B	102	ALA	0	0.016	0.016	62.058	-0.049	-0.049	0.000	0.000	0.000	0.000
93	B	103	ILE	0	-0.022	-0.016	56.893	0.036	0.036	0.000	0.000	0.000	0.000
94	B	104	VAL	0	0.023	0.025	58.746	-0.041	-0.041	0.000	0.000	0.000	0.000
95	B	105	VAL	0	0.019	0.004	52.636	-0.013	-0.013	0.000	0.000	0.000	0.000
96	B	106	GLN	0	-0.032	-0.004	55.770	-0.022	-0.022	0.000	0.000	0.000	0.000
97	B	107	GLY	0	0.045	0.012	52.136	-0.078	-0.078	0.000	0.000	0.000	0.000
98	B	108	ALA	0	-0.035	-0.029	51.181	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	109	GLY	0	0.001	0.009	53.236	0.000	0.000	0.000	0.000	0.000	0.000
100	B	110	LYS	1	0.852	0.911	51.233	6.335	6.335	0.000	0.000	0.000	0.000
101	B	111	ASN	0	0.022	0.008	55.356	-0.071	-0.071	0.000	0.000	0.000	0.000
102	B	112	VAL	0	-0.029	-0.006	51.498	-0.070	-0.070	0.000	0.000	0.000	0.000
103	B	113	VAL	0	-0.002	0.000	52.971	0.120	0.120	0.000	0.000	0.000	0.000
104	B	114	PHE	0	-0.016	-0.032	52.168	-0.153	-0.153	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.847	-0.906	53.133	-5.961	-5.961	0.000	0.000	0.000	0.000
106	B	116	GLY	0	-0.023	-0.002	49.853	-0.038	-0.038	0.000	0.000	0.000	0.000
107	B	117	SER	0	-0.014	-0.029	50.657	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	118	GLU	-1	-0.891	-0.929	45.165	-7.282	-7.282	0.000	0.000	0.000	0.000
109	B	119	GLY	0	0.031	0.016	47.391	0.163	0.163	0.000	0.000	0.000	0.000
110	B	120	ASP	-1	-0.880	-0.948	47.286	-6.759	-6.759	0.000	0.000	0.000	0.000
111	B	121	ALA	0	0.031	0.019	42.272	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	122	ASN	0	-0.033	-0.024	42.846	-0.176	-0.176	0.000	0.000	0.000	0.000
113	B	123	THR	0	-0.064	-0.019	44.266	0.085	0.085	0.000	0.000	0.000	0.000
114	B	124	LEU	0	-0.020	0.001	40.379	0.101	0.101	0.000	0.000	0.000	0.000
115	B	125	LYS	1	0.861	0.931	44.630	6.624	6.624	0.000	0.000	0.000	0.000
116	B	126	ASP	-1	-0.835	-0.922	42.302	-7.729	-7.729	0.000	0.000	0.000	0.000
117	B	127	GLY	0	-0.019	-0.002	41.936	0.109	0.109	0.000	0.000	0.000	0.000
118	B	128	GLU	-1	-0.837	-0.882	42.657	-6.873	-6.873	0.000	0.000	0.000	0.000
119	B	129	ASN	0	-0.062	-0.056	38.517	0.056	0.056	0.000	0.000	0.000	0.000
120	B	130	VAL	0	0.020	0.016	40.816	-0.056	-0.056	0.000	0.000	0.000	0.000
121	B	131	LEU	0	-0.041	-0.002	42.730	0.114	0.114	0.000	0.000	0.000	0.000
122	B	132	HIS	1	0.771	0.829	45.792	6.769	6.769	0.000	0.000	0.000	0.000
123	B	133	TYR	0	0.036	0.021	46.292	0.050	0.050	0.000	0.000	0.000	0.000
124	B	134	THR	0	-0.025	-0.002	52.144	0.067	0.067	0.000	0.000	0.000	0.000
125	B	135	ALA	0	0.014	0.010	55.290	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	136	VAL	0	-0.009	0.010	57.210	0.049	0.049	0.000	0.000	0.000	0.000
127	B	137	VAL	0	0.027	0.016	60.879	-0.031	-0.031	0.000	0.000	0.000	0.000
128	B	138	LYS	1	0.826	0.888	62.841	5.060	5.060	0.000	0.000	0.000	0.000
129	B	139	LYS	1	0.847	0.928	65.749	4.391	4.391	0.000	0.000	0.000	0.000
130	B	140	SER	0	0.039	0.028	65.800	-0.020	-0.020	0.000	0.000	0.000	0.000
131	B	141	SER	0	-0.081	-0.088	66.259	0.108	0.108	0.000	0.000	0.000	0.000
132	B	142	ALA	0	-0.036	-0.009	67.356	0.038	0.038	0.000	0.000	0.000	0.000
133	B	143	VAL	0	-0.004	-0.020	68.984	0.054	0.054	0.000	0.000	0.000	0.000
134	B	144	GLY	0	-0.026	-0.012	72.616	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	145	ALA	0	-0.004	0.020	70.219	0.003	0.003	0.000	0.000	0.000	0.000
136	B	146	ALA	0	-0.017	-0.022	72.160	0.049	0.049	0.000	0.000	0.000	0.000
137	B	147	VAL	0	-0.028	-0.011	69.686	-0.050	-0.050	0.000	0.000	0.000	0.000
138	B	148	THR	0	-0.038	-0.009	70.488	0.106	0.106	0.000	0.000	0.000	0.000
139	B	149	GLU	-1	-0.854	-0.928	70.278	-4.681	-4.681	0.000	0.000	0.000	0.000
140	B	150	GLY	0	-0.001	-0.006	68.388	0.001	0.001	0.000	0.000	0.000	0.000
141	B	151	ALA	0	-0.033	-0.016	63.042	-0.022	-0.022	0.000	0.000	0.000	0.000
142	B	152	PHE	0	0.018	0.002	60.551	0.014	0.014	0.000	0.000	0.000	0.000
143	B	153	SER	0	0.006	-0.002	56.917	-0.083	-0.083	0.000	0.000	0.000	0.000
144	B	154	ALA	0	0.031	0.003	55.930	0.067	0.067	0.000	0.000	0.000	0.000
145	B	155	VAL	0	0.021	0.017	49.643	-0.056	-0.056	0.000	0.000	0.000	0.000
146	B	156	ALA	0	-0.008	0.008	50.595	0.061	0.061	0.000	0.000	0.000	0.000
147	B	157	ASN	0	-0.031	-0.025	45.980	-0.120	-0.120	0.000	0.000	0.000	0.000
148	B	158	PHE	0	0.033	0.014	41.455	0.057	0.057	0.000	0.000	0.000	0.000
149	B	159	ASN	0	-0.023	-0.038	42.359	-0.255	-0.255	0.000	0.000	0.000	0.000
150	B	160	LEU	0	0.018	0.016	38.288	0.069	0.069	0.000	0.000	0.000	0.000
151	B	161	THR	0	-0.036	-0.019	38.204	-0.168	-0.168	0.000	0.000	0.000	0.000
152	B	162	TYR	0	0.038	0.016	33.641	0.055	0.055	0.000	0.000	0.000	0.000
153	B	163	GLN	0	0.002	0.007	32.543	0.072	0.072	0.000	0.000	0.000	0.000

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