FMO DATABASE

FMODB ID: 72N8K

Calculation Name: 3UUN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UUN

Chain ID: A

ChEMBL ID:

UniProt ID: P11532

Base Structure: X-ray

Registration Date: 2023-06-22

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-888522.867054
FMO2-HF: Nuclear repulsion	840998.893671
FMO2-HF: Total energy	-47523.973383
FMO2-MP2: Total energy	-47659.617093

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:338:GLU)

Summations of interaction energy for fragment #1(A:338:GLU)

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.
113.693	118.834	0.548	-2.356	-3.335	0.012

Interaction energy analysis for fragmet #1(A:338:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.970

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	340	ASN	0	-0.087	-0.040	3.003	-6.828	-3.379	0.211	-1.694	-1.966	0.012
4	A	341	LEU	0	0.076	0.026	2.687	-6.650	-5.439	0.337	-0.529	-1.020	0.000
5	A	342	ASP	-1	-0.850	-0.905	4.165	31.906	32.387	0.000	-0.133	-0.349	0.000
6	A	343	ARG	1	0.895	0.941	5.992	-31.467	-31.467	0.000	0.000	0.000	0.000
7	A	344	TYR	0	-0.065	-0.063	7.774	-2.944	-2.944	0.000	0.000	0.000	0.000
8	A	345	GLN	0	0.003	0.001	7.914	-0.489	-0.489	0.000	0.000	0.000	0.000
9	A	346	THR	0	-0.004	0.010	9.600	-1.876	-1.876	0.000	0.000	0.000	0.000
10	A	347	ALA	0	-0.016	-0.013	11.957	-1.640	-1.640	0.000	0.000	0.000	0.000
11	A	348	LEU	0	-0.028	-0.012	12.982	-1.540	-1.540	0.000	0.000	0.000	0.000
12	A	349	GLU	-1	-0.861	-0.934	14.093	16.610	16.610	0.000	0.000	0.000	0.000
13	A	350	GLU	-1	-0.981	-0.981	16.263	15.891	15.891	0.000	0.000	0.000	0.000
14	A	351	VAL	0	-0.039	-0.039	17.734	-1.064	-1.064	0.000	0.000	0.000	0.000
15	A	352	LEU	0	0.013	0.010	17.198	-1.025	-1.025	0.000	0.000	0.000	0.000
16	A	353	SER	0	0.028	0.011	20.108	-0.764	-0.764	0.000	0.000	0.000	0.000
17	A	354	TRP	0	-0.051	-0.027	22.017	-0.481	-0.481	0.000	0.000	0.000	0.000
18	A	355	LEU	0	-0.012	-0.012	21.854	-0.562	-0.562	0.000	0.000	0.000	0.000
19	A	356	LEU	0	0.024	0.012	24.423	-0.352	-0.352	0.000	0.000	0.000	0.000
20	A	357	SER	0	-0.010	0.006	26.266	-0.435	-0.435	0.000	0.000	0.000	0.000
21	A	358	ALA	0	-0.015	-0.005	27.814	-0.450	-0.450	0.000	0.000	0.000	0.000
22	A	359	GLU	-1	-0.790	-0.898	26.794	10.613	10.613	0.000	0.000	0.000	0.000
23	A	360	ASP	-1	-0.869	-0.935	30.562	9.432	9.432	0.000	0.000	0.000	0.000
24	A	361	THR	0	-0.103	-0.055	31.995	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	362	LEU	0	-0.056	-0.030	33.646	-0.331	-0.331	0.000	0.000	0.000	0.000
26	A	363	GLN	0	-0.078	-0.045	33.339	-0.383	-0.383	0.000	0.000	0.000	0.000
27	A	364	ALA	0	-0.013	0.003	36.696	-0.202	-0.202	0.000	0.000	0.000	0.000
28	A	365	GLN	0	-0.062	-0.020	37.473	-0.333	-0.333	0.000	0.000	0.000	0.000
29	A	366	GLY	0	0.020	0.033	40.304	-0.189	-0.189	0.000	0.000	0.000	0.000
30	A	367	GLU	-1	-0.985	-0.995	42.646	6.898	6.898	0.000	0.000	0.000	0.000
31	A	368	ILE	0	-0.025	-0.019	44.251	0.011	0.011	0.000	0.000	0.000	0.000
32	A	369	SER	0	-0.023	-0.008	46.828	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	370	ASN	0	0.005	-0.011	49.968	0.022	0.022	0.000	0.000	0.000	0.000
34	A	371	ASP	-1	-0.855	-0.925	53.218	5.712	5.712	0.000	0.000	0.000	0.000
35	A	372	VAL	0	0.050	0.003	52.320	0.126	0.126	0.000	0.000	0.000	0.000
36	A	373	GLU	-1	-0.852	-0.913	52.237	5.852	5.852	0.000	0.000	0.000	0.000
37	A	374	VAL	0	0.013	0.003	47.951	0.117	0.117	0.000	0.000	0.000	0.000
38	A	375	VAL	0	0.005	0.017	47.877	0.168	0.168	0.000	0.000	0.000	0.000
39	A	376	LYS	1	0.788	0.892	47.139	-5.662	-5.662	0.000	0.000	0.000	0.000
40	A	377	ASP	-1	-0.935	-0.950	45.118	7.014	7.014	0.000	0.000	0.000	0.000
41	A	378	GLN	0	0.041	-0.006	43.575	0.078	0.078	0.000	0.000	0.000	0.000
42	A	379	PHE	0	-0.017	-0.014	42.406	0.200	0.200	0.000	0.000	0.000	0.000
43	A	380	HIS	0	0.019	-0.002	42.372	0.240	0.240	0.000	0.000	0.000	0.000
44	A	381	THR	0	-0.030	-0.006	39.274	0.217	0.217	0.000	0.000	0.000	0.000
45	A	382	HIS	0	-0.017	-0.027	36.726	0.245	0.245	0.000	0.000	0.000	0.000
46	A	383	GLU	-1	-0.819	-0.896	37.362	7.873	7.873	0.000	0.000	0.000	0.000
47	A	384	GLY	0	-0.024	-0.008	36.531	0.169	0.169	0.000	0.000	0.000	0.000
48	A	385	TYR	0	0.006	-0.012	32.090	0.351	0.351	0.000	0.000	0.000	0.000
49	A	386	MET	0	0.028	0.033	32.649	0.431	0.431	0.000	0.000	0.000	0.000
50	A	387	MET	0	-0.072	-0.019	32.659	0.246	0.246	0.000	0.000	0.000	0.000
51	A	388	ASP	-1	-0.850	-0.936	28.983	10.786	10.786	0.000	0.000	0.000	0.000
52	A	389	LEU	0	0.005	0.003	28.499	0.481	0.481	0.000	0.000	0.000	0.000
53	A	390	THR	0	-0.030	-0.025	27.765	0.372	0.372	0.000	0.000	0.000	0.000
54	A	391	ALA	0	-0.027	-0.011	26.844	0.332	0.332	0.000	0.000	0.000	0.000
55	A	392	HIS	1	0.789	0.889	23.415	-10.854	-10.854	0.000	0.000	0.000	0.000
56	A	393	GLN	0	0.047	0.038	23.075	0.408	0.408	0.000	0.000	0.000	0.000
57	A	394	GLY	0	-0.013	-0.001	23.119	0.269	0.269	0.000	0.000	0.000	0.000
58	A	395	ARG	1	0.898	0.948	19.381	-12.399	-12.399	0.000	0.000	0.000	0.000
59	A	396	VAL	0	0.062	0.044	18.392	0.804	0.804	0.000	0.000	0.000	0.000
60	A	397	GLY	0	0.054	0.024	18.725	0.470	0.470	0.000	0.000	0.000	0.000
61	A	398	ASN	0	-0.055	-0.030	14.884	0.530	0.530	0.000	0.000	0.000	0.000
62	A	399	ILE	0	0.022	0.002	13.490	0.827	0.827	0.000	0.000	0.000	0.000
63	A	400	LEU	0	0.057	0.039	14.102	0.882	0.882	0.000	0.000	0.000	0.000
64	A	401	GLN	0	-0.059	-0.019	14.669	0.046	0.046	0.000	0.000	0.000	0.000
65	A	402	LEU	0	-0.043	-0.037	10.109	0.590	0.590	0.000	0.000	0.000	0.000
66	A	403	GLY	0	0.089	0.034	10.751	1.399	1.399	0.000	0.000	0.000	0.000
67	A	404	SER	0	0.011	-0.010	11.568	0.492	0.492	0.000	0.000	0.000	0.000
68	A	405	LYS	1	0.877	0.939	11.263	-17.000	-17.000	0.000	0.000	0.000	0.000
69	A	406	LEU	0	-0.017	0.012	5.695	1.170	1.170	0.000	0.000	0.000	0.000
70	A	407	ILE	0	0.070	0.049	8.923	0.544	0.544	0.000	0.000	0.000	0.000
71	A	408	GLY	0	-0.008	-0.010	11.636	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	409	THR	0	-0.145	-0.087	7.914	0.124	0.124	0.000	0.000	0.000	0.000
73	A	410	GLY	0	0.008	0.006	10.338	-0.280	-0.280	0.000	0.000	0.000	0.000
74	A	411	LYS	1	0.837	0.913	6.288	-26.201	-26.201	0.000	0.000	0.000	0.000
75	A	412	LEU	0	0.001	0.026	5.955	3.292	3.292	0.000	0.000	0.000	0.000
76	A	413	SER	0	-0.057	-0.069	8.253	-2.975	-2.975	0.000	0.000	0.000	0.000
77	A	414	GLU	-1	-0.898	-0.964	10.502	16.803	16.803	0.000	0.000	0.000	0.000
78	A	415	ASP	-1	-0.916	-0.955	11.573	20.148	20.148	0.000	0.000	0.000	0.000
79	A	416	GLU	-1	-0.814	-0.879	5.356	37.614	37.614	0.000	0.000	0.000	0.000
80	A	417	GLU	-1	-0.953	-0.981	9.768	17.933	17.933	0.000	0.000	0.000	0.000
81	A	418	THR	0	-0.021	-0.013	11.856	-1.341	-1.341	0.000	0.000	0.000	0.000
82	A	419	GLU	-1	-0.831	-0.904	10.395	24.357	24.357	0.000	0.000	0.000	0.000
83	A	420	VAL	0	-0.008	-0.006	8.931	-0.736	-0.736	0.000	0.000	0.000	0.000
84	A	421	GLN	0	-0.026	-0.013	12.104	-1.386	-1.386	0.000	0.000	0.000	0.000
85	A	422	GLU	-1	-0.964	-0.983	15.623	14.728	14.728	0.000	0.000	0.000	0.000
86	A	423	GLN	0	-0.002	0.002	11.408	-0.599	-0.599	0.000	0.000	0.000	0.000
87	A	424	MET	0	-0.011	0.013	14.392	-0.641	-0.641	0.000	0.000	0.000	0.000
88	A	425	ASN	0	0.030	0.044	17.339	-0.977	-0.977	0.000	0.000	0.000	0.000
89	A	426	LEU	0	-0.009	0.025	19.105	-0.679	-0.679	0.000	0.000	0.000	0.000
90	A	427	LEU	0	0.028	0.011	16.849	-0.609	-0.609	0.000	0.000	0.000	0.000
91	A	428	ASN	0	-0.065	-0.056	20.128	-0.884	-0.884	0.000	0.000	0.000	0.000
92	A	429	SER	0	-0.061	-0.044	22.507	-0.543	-0.543	0.000	0.000	0.000	0.000
93	A	430	ARG	1	0.801	0.881	22.294	-12.664	-12.664	0.000	0.000	0.000	0.000
94	A	431	TRP	0	0.035	0.012	23.535	-0.311	-0.311	0.000	0.000	0.000	0.000
95	A	432	GLU	-1	-0.784	-0.850	25.395	9.333	9.333	0.000	0.000	0.000	0.000
96	A	433	CYS	0	-0.020	-0.013	28.124	-0.459	-0.459	0.000	0.000	0.000	0.000
97	A	434	LEU	0	0.022	0.028	27.820	-0.320	-0.320	0.000	0.000	0.000	0.000
98	A	435	ARG	1	0.771	0.865	28.864	-9.810	-9.810	0.000	0.000	0.000	0.000
99	A	436	VAL	0	0.027	0.000	30.818	-0.312	-0.312	0.000	0.000	0.000	0.000
100	A	437	ALA	0	0.056	0.044	33.612	-0.279	-0.279	0.000	0.000	0.000	0.000
101	A	438	SER	0	-0.036	-0.043	32.517	-0.232	-0.232	0.000	0.000	0.000	0.000
102	A	439	MET	0	0.002	0.001	34.395	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	440	GLU	-1	-0.913	-0.952	36.848	7.502	7.502	0.000	0.000	0.000	0.000
104	A	441	LYS	1	0.887	0.953	38.459	-7.846	-7.846	0.000	0.000	0.000	0.000
105	A	442	GLN	0	-0.029	-0.029	38.209	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	443	SER	0	-0.009	-0.013	40.500	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	444	ASN	0	-0.069	-0.036	42.542	-0.340	-0.340	0.000	0.000	0.000	0.000
108	A	445	LEU	0	-0.022	-0.021	41.426	-0.179	-0.179	0.000	0.000	0.000	0.000
109	A	446	HIS	0	0.016	0.007	44.480	-0.141	-0.141	0.000	0.000	0.000	0.000
110	A	447	ARG	1	0.856	0.915	46.261	-6.285	-6.285	0.000	0.000	0.000	0.000
111	A	448	VAL	0	-0.015	-0.014	48.325	-0.156	-0.156	0.000	0.000	0.000	0.000
112	A	449	LEU	0	-0.013	0.002	47.567	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	450	MET	0	-0.084	-0.042	48.720	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	451	ASP	-1	-0.899	-0.926	52.336	5.727	5.727	0.000	0.000	0.000	0.000
115	A	452	LEU	0	-0.032	-0.005	53.609	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	453	GLN	0	-0.037	-0.009	50.735	-0.119	-0.119	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:338:GLU)