FMO DATABASE

FMODB ID: MV8KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-889122.158127
FMO2-HF: Nuclear repulsion	841599.085052
FMO2-HF: Total energy	-47523.073075
FMO2-MP2: Total energy	-47658.801884

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.
114.62	119.973	0.692	-2.426	-3.618	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 : -0.923 / q_NPA : -0.966

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	-0.104	-0.050	2.978	-6.305	-2.752	0.309	-1.753	-2.109	0.012
4	A	341	LEU	0	0.080	0.025	2.649	-6.271	-5.050	0.384	-0.535	-1.070	0.000
5	A	342	ASP	-1	-0.848	-0.910	4.142	32.597	33.071	0.000	-0.137	-0.337	0.000
6	A	343	ARG	1	0.890	0.938	6.044	-31.205	-31.205	0.000	0.000	0.000	0.000
7	A	344	TYR	0	-0.082	-0.086	7.794	-3.003	-3.003	0.000	0.000	0.000	0.000
8	A	345	GLN	0	0.000	0.012	7.984	-0.854	-0.854	0.000	0.000	0.000	0.000
9	A	346	THR	0	0.016	0.024	10.066	-2.020	-2.020	0.000	0.000	0.000	0.000
10	A	347	ALA	0	-0.017	-0.013	11.988	-1.663	-1.663	0.000	0.000	0.000	0.000
11	A	348	LEU	0	-0.019	-0.009	12.988	-1.545	-1.545	0.000	0.000	0.000	0.000
12	A	349	GLU	-1	-0.841	-0.927	13.703	17.265	17.265	0.000	0.000	0.000	0.000
13	A	350	GLU	-1	-0.991	-0.988	16.266	16.171	16.171	0.000	0.000	0.000	0.000
14	A	351	VAL	0	-0.048	-0.038	17.742	-1.049	-1.049	0.000	0.000	0.000	0.000
15	A	352	LEU	0	-0.014	-0.008	17.166	-1.060	-1.060	0.000	0.000	0.000	0.000
16	A	353	SER	0	-0.011	-0.005	20.114	-0.959	-0.959	0.000	0.000	0.000	0.000
17	A	354	TRP	0	-0.031	-0.015	22.023	-0.497	-0.497	0.000	0.000	0.000	0.000
18	A	355	LEU	0	-0.030	-0.029	22.051	-0.546	-0.546	0.000	0.000	0.000	0.000
19	A	356	LEU	0	0.001	0.012	24.414	-0.296	-0.296	0.000	0.000	0.000	0.000
20	A	357	SER	0	-0.006	0.011	26.269	-0.569	-0.569	0.000	0.000	0.000	0.000
21	A	358	ALA	0	0.027	0.010	27.820	-0.437	-0.437	0.000	0.000	0.000	0.000
22	A	359	GLU	-1	-0.876	-0.957	27.141	10.421	10.421	0.000	0.000	0.000	0.000
23	A	360	ASP	-1	-0.912	-0.956	30.162	9.670	9.670	0.000	0.000	0.000	0.000
24	A	361	THR	0	-0.112	-0.065	31.983	-0.399	-0.399	0.000	0.000	0.000	0.000
25	A	362	LEU	0	-0.048	-0.033	33.159	-0.332	-0.332	0.000	0.000	0.000	0.000
26	A	363	GLN	0	-0.065	-0.027	33.999	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	364	ALA	0	-0.014	0.001	36.700	-0.200	-0.200	0.000	0.000	0.000	0.000
28	A	365	GLN	0	-0.075	-0.045	37.345	-0.305	-0.305	0.000	0.000	0.000	0.000
29	A	366	GLY	0	0.028	0.039	40.310	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	367	GLU	-1	-0.979	-0.992	42.653	6.873	6.873	0.000	0.000	0.000	0.000
31	A	368	ILE	0	-0.044	-0.030	44.351	0.013	0.013	0.000	0.000	0.000	0.000
32	A	369	SER	0	-0.035	-0.017	46.837	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	370	ASN	0	0.015	-0.006	49.976	0.021	0.021	0.000	0.000	0.000	0.000
34	A	371	ASP	-1	-0.903	-0.951	52.935	5.655	5.655	0.000	0.000	0.000	0.000
35	A	372	VAL	0	0.048	-0.001	52.329	0.120	0.120	0.000	0.000	0.000	0.000
36	A	373	GLU	-1	-0.924	-0.964	52.248	5.947	5.947	0.000	0.000	0.000	0.000
37	A	374	VAL	0	0.015	0.008	47.909	0.109	0.109	0.000	0.000	0.000	0.000
38	A	375	VAL	0	0.020	0.023	47.886	0.167	0.167	0.000	0.000	0.000	0.000
39	A	376	LYS	1	0.885	0.947	47.150	-5.695	-5.695	0.000	0.000	0.000	0.000
40	A	377	ASP	-1	-0.931	-0.939	45.111	7.024	7.024	0.000	0.000	0.000	0.000
41	A	378	GLN	0	0.054	0.003	43.592	0.087	0.087	0.000	0.000	0.000	0.000
42	A	379	PHE	0	-0.019	-0.014	42.417	0.201	0.201	0.000	0.000	0.000	0.000
43	A	380	HIS	0	0.028	0.000	42.385	0.233	0.233	0.000	0.000	0.000	0.000
44	A	381	THR	0	-0.030	-0.002	38.972	0.207	0.207	0.000	0.000	0.000	0.000
45	A	382	HIS	0	-0.052	-0.043	36.470	0.232	0.232	0.000	0.000	0.000	0.000
46	A	383	GLU	-1	-0.840	-0.913	37.375	7.843	7.843	0.000	0.000	0.000	0.000
47	A	384	GLY	0	-0.014	-0.005	36.543	0.164	0.164	0.000	0.000	0.000	0.000
48	A	385	TYR	0	0.045	0.009	32.198	0.335	0.335	0.000	0.000	0.000	0.000
49	A	386	MET	0	0.018	0.024	32.662	0.424	0.424	0.000	0.000	0.000	0.000
50	A	387	MET	0	-0.076	-0.021	32.675	0.213	0.213	0.000	0.000	0.000	0.000
51	A	388	ASP	-1	-0.857	-0.937	29.298	10.676	10.676	0.000	0.000	0.000	0.000
52	A	389	LEU	0	0.003	-0.009	28.600	0.483	0.483	0.000	0.000	0.000	0.000
53	A	390	THR	0	-0.033	-0.015	27.781	0.365	0.365	0.000	0.000	0.000	0.000
54	A	391	ALA	0	-0.026	-0.014	26.760	0.325	0.325	0.000	0.000	0.000	0.000
55	A	392	HIS	1	0.823	0.900	23.199	-10.964	-10.964	0.000	0.000	0.000	0.000
56	A	393	GLN	0	0.056	0.042	23.090	0.412	0.412	0.000	0.000	0.000	0.000
57	A	394	GLY	0	-0.013	-0.001	23.139	0.259	0.259	0.000	0.000	0.000	0.000
58	A	395	ARG	1	0.886	0.950	19.519	-12.455	-12.455	0.000	0.000	0.000	0.000
59	A	396	VAL	0	0.071	0.042	18.410	0.799	0.799	0.000	0.000	0.000	0.000
60	A	397	GLY	0	0.055	0.024	18.745	0.459	0.459	0.000	0.000	0.000	0.000
61	A	398	ASN	0	-0.053	-0.027	14.843	0.301	0.301	0.000	0.000	0.000	0.000
62	A	399	ILE	0	0.016	0.000	13.412	0.796	0.796	0.000	0.000	0.000	0.000
63	A	400	LEU	0	0.058	0.037	14.123	0.856	0.856	0.000	0.000	0.000	0.000
64	A	401	GLN	0	-0.063	-0.008	14.721	0.018	0.018	0.000	0.000	0.000	0.000
65	A	402	LEU	0	-0.048	-0.039	10.527	0.536	0.536	0.000	0.000	0.000	0.000
66	A	403	GLY	0	0.093	0.033	10.618	1.322	1.322	0.000	0.000	0.000	0.000
67	A	404	SER	0	0.004	-0.018	11.577	0.458	0.458	0.000	0.000	0.000	0.000
68	A	405	LYS	1	0.860	0.933	11.020	-16.908	-16.908	0.000	0.000	0.000	0.000
69	A	406	LEU	0	-0.018	0.010	5.544	1.068	1.068	0.000	0.000	0.000	0.000
70	A	407	ILE	0	0.088	0.050	8.708	0.480	0.480	0.000	0.000	0.000	0.000
71	A	408	GLY	0	-0.014	-0.012	11.443	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	409	THR	0	-0.152	-0.083	7.955	0.046	0.046	0.000	0.000	0.000	0.000
73	A	410	GLY	0	0.013	0.007	10.201	-0.286	-0.286	0.000	0.000	0.000	0.000
74	A	411	LYS	1	0.837	0.908	6.362	-25.559	-25.559	0.000	0.000	0.000	0.000
75	A	412	LEU	0	-0.001	0.025	6.057	3.016	3.016	0.000	0.000	0.000	0.000
76	A	413	SER	0	-0.044	-0.048	8.147	-2.912	-2.912	0.000	0.000	0.000	0.000
77	A	414	GLU	-1	-0.880	-0.955	10.117	16.766	16.766	0.000	0.000	0.000	0.000
78	A	415	ASP	-1	-0.927	-0.963	11.406	19.975	19.975	0.000	0.000	0.000	0.000
79	A	416	GLU	-1	-0.832	-0.891	5.189	37.134	37.239	-0.001	-0.001	-0.102	0.000
80	A	417	GLU	-1	-0.952	-0.984	9.769	18.153	18.153	0.000	0.000	0.000	0.000
81	A	418	THR	0	-0.045	-0.016	11.866	-1.321	-1.321	0.000	0.000	0.000	0.000
82	A	419	GLU	-1	-0.843	-0.932	10.027	24.901	24.901	0.000	0.000	0.000	0.000
83	A	420	VAL	0	-0.015	-0.009	9.098	-0.756	-0.756	0.000	0.000	0.000	0.000
84	A	421	GLN	0	-0.021	-0.011	12.115	-1.429	-1.429	0.000	0.000	0.000	0.000
85	A	422	GLU	-1	-0.944	-0.977	15.636	14.768	14.768	0.000	0.000	0.000	0.000
86	A	423	GLN	0	0.029	0.045	11.375	-0.628	-0.628	0.000	0.000	0.000	0.000
87	A	424	MET	0	-0.013	0.007	13.926	-0.665	-0.665	0.000	0.000	0.000	0.000
88	A	425	ASN	0	0.022	0.046	17.354	-0.841	-0.841	0.000	0.000	0.000	0.000
89	A	426	LEU	0	-0.019	0.010	19.231	-0.690	-0.690	0.000	0.000	0.000	0.000
90	A	427	LEU	0	0.039	0.009	16.999	-0.628	-0.628	0.000	0.000	0.000	0.000
91	A	428	ASN	0	-0.058	-0.053	20.141	-0.917	-0.917	0.000	0.000	0.000	0.000
92	A	429	SER	0	-0.086	-0.042	22.523	-0.601	-0.601	0.000	0.000	0.000	0.000
93	A	430	ARG	1	0.945	0.967	22.346	-13.009	-13.009	0.000	0.000	0.000	0.000
94	A	431	TRP	0	0.028	0.016	23.534	-0.321	-0.321	0.000	0.000	0.000	0.000
95	A	432	GLU	-1	-0.787	-0.869	25.408	9.396	9.396	0.000	0.000	0.000	0.000
96	A	433	CYS	0	-0.047	-0.022	28.135	-0.512	-0.512	0.000	0.000	0.000	0.000
97	A	434	LEU	0	0.060	0.045	27.739	-0.315	-0.315	0.000	0.000	0.000	0.000
98	A	435	ARG	1	0.783	0.894	28.732	-9.868	-9.868	0.000	0.000	0.000	0.000
99	A	436	VAL	0	0.036	0.007	30.833	-0.305	-0.305	0.000	0.000	0.000	0.000
100	A	437	ALA	0	0.058	0.043	33.630	-0.285	-0.285	0.000	0.000	0.000	0.000
101	A	438	SER	0	-0.040	-0.054	32.545	-0.225	-0.225	0.000	0.000	0.000	0.000
102	A	439	MET	0	0.002	-0.001	33.952	-0.173	-0.173	0.000	0.000	0.000	0.000
103	A	440	GLU	-1	-0.940	-0.966	36.864	7.523	7.523	0.000	0.000	0.000	0.000
104	A	441	LYS	1	0.916	0.980	38.472	-7.888	-7.888	0.000	0.000	0.000	0.000
105	A	442	GLN	0	-0.025	-0.018	38.347	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	443	SER	0	-0.012	-0.008	40.514	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	444	ASN	0	-0.061	-0.034	42.910	-0.286	-0.286	0.000	0.000	0.000	0.000
108	A	445	LEU	0	-0.025	-0.022	41.557	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	446	HIS	0	0.017	0.000	44.478	-0.168	-0.168	0.000	0.000	0.000	0.000
110	A	447	ARG	1	0.955	0.977	46.276	-6.421	-6.421	0.000	0.000	0.000	0.000
111	A	448	VAL	0	-0.010	-0.017	48.337	-0.150	-0.150	0.000	0.000	0.000	0.000
112	A	449	LEU	0	-0.009	0.000	47.671	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	450	MET	0	-0.090	-0.035	48.807	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	451	ASP	-1	-0.962	-0.960	52.351	5.680	5.680	0.000	0.000	0.000	0.000
115	A	452	LEU	0	-0.056	-0.020	53.772	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	453	GLN	0	-0.044	-0.009	50.460	-0.137	-0.137	0.000	0.000	0.000	0.000

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