FMO DATABASE

FMODB ID: Z65QN

Calculation Name: 3UI3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UI3

Chain ID: A

ChEMBL ID:

UniProt ID: P19909

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:

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1317052.880885
FMO2-HF: Nuclear repulsion	1257090.246608
FMO2-HF: Total energy	-59962.634276
FMO2-MP2: Total energy	-60141.674227

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:3:TYR)

Summations of interaction energy for fragment #1(A:3:TYR)

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.
-28.119	-16.45	37.115	-14.875	-33.908	-0.056

Interaction energy analysis for fragmet #1(A:3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.021

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	5	LEU	0	-0.006	0.004	3.801	-2.066	-0.464	-0.019	-0.717	-0.865	0.004
4	A	6	ILE	0	-0.019	-0.014	6.133	0.375	0.375	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.016	0.001	9.618	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.046	0.013	12.268	0.055	0.055	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.027	0.025	15.872	0.025	0.025	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.822	0.890	18.444	0.206	0.206	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.042	-0.026	18.282	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.031	0.001	19.599	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.901	0.951	13.735	0.369	0.369	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.019	0.006	13.895	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.902	-0.943	8.933	0.096	0.096	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.035	-0.024	7.084	0.078	0.078	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.018	0.019	3.547	-0.450	-0.076	0.003	-0.130	-0.246	0.000
16	A	18	THR	0	-0.019	-0.032	2.729	0.082	1.399	0.142	-0.370	-1.088	0.000
17	A	19	GLU	-1	-0.916	-0.946	2.562	-9.477	-5.702	1.097	-2.315	-2.557	-0.029
18	A	20	ALA	0	-0.036	-0.004	2.703	-0.151	1.249	0.260	-0.570	-1.090	0.003
19	A	21	VAL	0	-0.044	-0.006	2.971	-2.737	-1.210	0.154	-0.736	-0.945	-0.008
20	A	22	ASP	-1	-0.779	-0.922	2.581	-0.027	1.047	1.625	-0.887	-1.813	0.008
21	A	23	ALA	0	0.034	0.011	2.169	0.609	-2.436	12.204	-2.758	-6.402	0.010
22	A	24	ALA	0	-0.004	0.009	3.177	2.391	-0.323	0.361	3.447	-1.094	0.002
23	A	25	THR	0	-0.047	-0.030	6.276	-0.303	-0.303	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.044	-0.039	3.290	-2.344	-0.793	0.713	-0.615	-1.649	0.006
25	A	27	GLU	-1	-0.861	-0.917	5.241	-1.354	-1.224	-0.001	-0.009	-0.119	0.000
26	A	28	LYS	1	0.965	0.980	6.914	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.007	0.003	6.549	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.027	0.002	2.275	-1.131	-0.684	2.767	-1.032	-2.181	-0.005
29	A	31	LYS	1	0.862	0.932	7.652	0.400	0.400	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.076	-0.044	10.665	0.036	0.036	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.029	-0.001	9.886	0.050	0.050	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.034	-0.005	11.283	0.053	0.053	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.039	0.013	13.061	0.056	0.056	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.827	-0.887	15.345	-0.224	-0.224	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.099	-0.071	14.375	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.020	-0.002	17.712	0.024	0.024	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.115	-0.051	15.951	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.886	-0.946	15.437	-0.219	-0.219	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.009	-0.017	15.665	0.026	0.026	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.986	-0.984	15.981	-0.241	-0.241	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.005	-0.014	7.611	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.048	-0.018	10.305	0.064	0.064	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.038	-0.070	2.338	-3.297	-1.828	2.247	-1.080	-2.637	-0.018
44	A	46	ASP	-1	-0.825	-0.868	6.596	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.793	-0.907	3.720	-6.026	-5.195	0.007	-0.411	-0.427	-0.002
46	A	48	ALA	0	-0.069	-0.027	5.161	0.291	0.377	-0.001	-0.001	-0.084	0.000
47	A	49	THR	0	-0.055	-0.059	6.909	0.336	0.336	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.859	0.953	2.062	-0.153	-1.087	11.318	-3.618	-6.766	0.002
49	A	51	THR	0	-0.001	-0.003	2.306	-1.302	-0.211	3.994	-2.602	-2.483	-0.031
50	A	52	PHE	0	0.003	0.012	2.828	-1.801	-0.113	0.244	-0.471	-1.462	0.002
51	A	53	THR	0	-0.021	-0.009	5.903	0.099	0.099	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.024	0.018	9.383	0.021	0.021	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.052	-0.023	12.030	0.037	0.037	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.771	-0.872	15.734	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.029	-0.006	18.280	0.009	0.009	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.001	-0.007	21.430	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.051	-0.008	23.224	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.025	-0.010	20.879	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.004	0.023	27.428	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.024	-0.023	29.350	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.004	0.010	31.771	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.014	-0.002	33.837	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.853	-0.929	36.374	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.034	0.012	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.892	0.965	40.834	0.036	0.036	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.027	0.016	44.611	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.892	-0.975	46.992	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.024	-0.011	44.105	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.080	0.062	45.427	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.894	0.961	47.670	0.023	0.023	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.881	0.941	49.982	0.024	0.024	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.909	-0.961	45.565	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.078	-0.028	46.676	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.023	0.018	48.889	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.971	-0.994	51.980	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.027	-0.023	54.517	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	TYR	0	0.106	0.021	49.085	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.026	-0.010	48.936	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.940	0.984	48.380	0.034	0.034	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.028	0.030	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.006	-0.018	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.844	-0.907	43.696	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.848	-0.937	44.130	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.047	-0.030	39.187	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.846	0.928	39.716	0.040	0.040	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.025	0.010	40.260	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.932	-0.958	38.071	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.045	-0.038	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.863	-0.936	35.751	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.070	-0.027	37.159	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.134	-0.040	32.106	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.012	-0.007	32.175	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.058	-0.030	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.849	-0.930	34.222	-0.063	-0.063	0.000	0.000	0.000	0.000
95	A	97	TRP	0	-0.036	-0.031	37.110	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.001	0.013	36.995	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.031	0.013	39.764	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.041	-0.014	40.727	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.003	0.002	39.296	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.054	-0.036	34.648	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.015	-0.008	34.695	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.023	0.006	31.679	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.003	0.016	29.540	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.023	-0.023	29.804	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.020	0.000	28.132	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.977	0.981	25.405	0.113	0.113	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.920	-0.914	23.397	-0.140	-0.140	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.011	0.003	22.214	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.003	-0.003	23.441	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.046	0.034	19.251	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.033	0.016	23.237	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.065	0.018	24.318	0.012	0.012	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.009	0.015	25.342	0.009	0.009	0.000	0.000	0.000	0.000
114	A	116	TYR	0	0.015	0.001	19.850	0.012	0.012	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.868	0.940	26.385	0.108	0.108	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.025	-0.002	29.256	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.021	-0.006	27.878	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.007	0.010	29.226	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.947	1.011	30.978	0.066	0.066	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.035	0.015	33.565	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.108	-0.073	32.110	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.029	-0.038	34.263	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.013	0.010	36.722	0.004	0.004	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.876	-0.952	39.743	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.131	0.056	41.528	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.029	0.035	36.033	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.855	0.935	35.369	0.055	0.055	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.842	0.921	38.659	0.036	0.036	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.013	-0.030	41.725	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.040	0.003	36.219	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.806	0.907	38.934	0.034	0.034	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.870	-0.944	33.464	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.013	0.014	31.738	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.843	0.929	28.832	0.057	0.057	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.047	0.017	26.233	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.023	-0.013	26.302	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.981	1.010	18.164	0.212	0.212	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.044	-0.035	24.581	0.006	0.006	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.929	-0.968	22.541	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.898	-0.950	26.132	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.077	-0.041	29.670	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.004	-0.001	33.180	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.839	-0.912	36.421	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.002	-0.013	37.312	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.015	-0.022	42.239	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.898	-0.972	45.368	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.057	-0.002	43.347	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.042	-0.029	44.615	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.913	0.964	47.291	0.026	0.026	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.076	-0.010	49.615	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.012	0.003	51.846	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:3:TYR)