FMO DATABASE

FMODB ID: K9213

Calculation Name: 4UA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UA2

Chain ID: A

ChEMBL ID:

UniProt ID: Q799U3

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	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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1033538.870456
FMO2-HF: Nuclear repulsion	978304.334165
FMO2-HF: Total energy	-55234.536291
FMO2-MP2: Total energy	-55389.739187

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:4:ARG)

Summations of interaction energy for fragment #1(A:4:ARG)

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.
-124.47	-118.338	49.193	-22.782	-32.54	-0.211

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.893

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

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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	6	GLY	0	-0.016	-0.008	3.536	0.014	1.555	0.006	-0.668	-0.879	0.001
4	A	7	GLU	-1	-0.708	-0.836	1.798	-93.830	-95.822	17.430	-6.781	-8.656	-0.076
5	A	8	LEU	0	-0.039	-0.001	2.989	-2.816	-0.693	0.491	-0.711	-1.904	0.002
6	A	9	ALA	0	0.006	-0.003	3.779	6.119	6.451	0.017	-0.075	-0.274	0.000
7	A	10	ASP	-1	-0.820	-0.884	6.582	-26.432	-26.432	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.872	0.946	4.325	46.035	46.199	-0.001	-0.010	-0.153	0.000
9	A	12	CYS	0	-0.025	0.018	6.174	2.273	2.273	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.050	0.031	8.706	2.261	2.261	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.009	-0.016	9.973	2.551	2.551	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.071	0.044	11.165	-2.026	-2.026	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.869	0.895	7.964	28.894	28.894	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.782	-0.839	10.492	-17.949	-17.949	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.016	-0.027	13.248	0.599	0.599	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.012	0.022	7.240	0.112	0.112	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.940	0.944	9.250	21.049	21.049	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.066	0.008	11.675	1.231	1.231	0.000	0.000	0.000	0.000
19	A	22	TYR	0	0.031	-0.004	11.985	0.508	0.508	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.860	-0.915	8.764	-27.684	-27.684	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.779	0.840	13.068	18.581	18.581	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.026	-0.007	15.913	0.920	0.920	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.018	0.029	15.832	0.710	0.710	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.007	0.007	14.778	-0.363	-0.363	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.082	-0.037	8.524	-1.370	-1.370	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.063	0.038	9.968	0.781	0.781	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.893	-0.941	10.195	-23.199	-23.199	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.078	-0.025	5.792	-1.630	-1.630	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.696	-0.836	7.929	-22.157	-22.157	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.759	0.834	6.064	24.562	24.562	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.011	-0.006	8.152	0.450	0.450	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.746	-0.840	11.174	-18.042	-18.042	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.819	0.889	10.442	16.654	16.654	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.015	0.010	9.560	0.831	0.831	0.000	0.000	0.000	0.000
35	A	38	TYR	0	-0.102	-0.049	7.927	-2.955	-2.955	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.827	0.872	2.227	54.318	55.340	4.030	-1.201	-3.852	-0.001
37	A	40	MET	0	-0.001	0.020	2.208	-8.726	-10.289	8.691	-2.687	-4.441	-0.007
38	A	41	TYR	0	-0.020	-0.045	2.139	-32.296	-26.945	5.924	-4.677	-6.598	-0.050
39	A	42	SER	0	0.074	0.050	1.807	-40.217	-42.502	12.397	-5.455	-4.657	-0.076
40	A	43	GLN	0	0.057	0.019	3.467	-11.239	-10.632	0.012	-0.299	-0.319	-0.002
41	A	44	GLN	0	0.074	0.040	5.073	-0.134	-0.095	-0.001	0.000	-0.037	0.000
42	A	45	THR	0	0.014	-0.015	4.008	3.877	3.976	-0.001	-0.006	-0.091	0.000
43	A	46	VAL	0	-0.050	-0.025	2.687	-1.221	-0.564	0.199	-0.211	-0.645	-0.002
44	A	47	ASP	-1	-0.844	-0.914	5.294	-27.419	-27.382	-0.001	-0.001	-0.034	0.000
45	A	48	ARG	1	0.750	0.826	8.831	24.073	24.073	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.014	0.003	6.843	2.087	2.087	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.006	-0.005	9.077	1.647	1.647	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.012	0.010	10.804	1.999	1.999	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.014	-0.007	12.006	1.408	1.408	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.849	0.924	12.514	23.072	23.072	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.905	0.938	14.594	16.829	16.829	0.000	0.000	0.000	0.000
52	A	55	MET	0	0.000	0.001	16.570	1.214	1.214	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.041	0.023	17.888	0.173	0.173	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.919	-0.957	16.780	-16.701	-16.701	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.061	-0.025	20.353	0.779	0.779	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.025	-0.007	22.477	0.735	0.735	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.012	0.008	21.700	0.415	0.415	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.018	-0.050	22.287	-0.536	-0.536	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.017	-0.013	18.276	-0.306	-0.306	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.032	0.017	20.807	-0.729	-0.729	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.757	-0.842	23.454	-11.658	-11.658	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.025	-0.006	17.102	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.800	-0.900	18.780	-15.649	-15.649	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.811	0.902	19.808	11.133	11.133	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.007	-0.008	20.517	0.118	0.118	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.036	-0.019	14.582	-0.330	-0.330	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.047	0.025	18.074	-0.350	-0.350	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.006	-0.005	20.714	0.283	0.283	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.096	-0.041	14.960	0.069	0.069	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.807	-0.872	15.632	-19.324	-19.324	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.885	0.945	18.230	14.100	14.100	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.806	-0.899	21.637	-12.272	-12.272	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.785	-0.861	23.252	-10.085	-10.085	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.001	0.005	26.455	0.319	0.319	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.807	0.900	20.034	14.979	14.979	0.000	0.000	0.000	0.000
76	A	79	CYS	0	-0.049	-0.023	24.181	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.805	0.877	26.731	10.355	10.355	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.878	-0.944	29.877	-9.530	-9.530	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.034	-0.010	25.214	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.012	0.015	29.875	-0.133	-0.133	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.805	-0.906	32.887	-8.738	-8.738	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.008	-0.008	25.116	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.046	-0.042	27.769	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.018	0.009	30.149	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.001	0.000	32.263	0.048	0.048	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.791	0.893	26.854	10.603	10.603	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.017	-0.007	29.686	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.892	-0.939	31.363	-8.316	-8.316	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.880	-0.936	30.321	-9.849	-9.849	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.069	-0.044	25.662	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.008	-0.012	29.887	-0.209	-0.209	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.869	0.915	33.035	8.296	8.296	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.887	0.938	26.187	11.451	11.451	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.008	-0.008	28.614	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.836	-0.905	31.903	-8.078	-8.078	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.823	-0.887	34.628	-8.154	-8.154	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.005	-0.002	28.752	0.077	0.077	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.838	0.899	31.397	9.740	9.740	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.797	0.892	34.947	8.206	8.206	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.015	0.011	34.394	0.149	0.149	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.826	-0.898	32.229	-9.405	-9.405	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.986	0.980	34.928	8.240	8.240	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.021	0.007	38.447	0.188	0.188	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.009	-0.004	33.911	0.124	0.124	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.034	-0.008	34.486	0.092	0.092	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.745	-0.836	38.588	-6.915	-6.915	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.035	-0.015	39.643	0.138	0.138	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.852	0.911	36.531	8.212	8.212	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.888	-0.945	40.365	-7.614	-7.614	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.752	0.850	43.078	6.969	6.969	0.000	0.000	0.000	0.000
111	A	114	CYS	0	-0.057	-0.005	42.208	0.112	0.112	0.000	0.000	0.000	0.000
112	A	115	PRO	0	-0.011	-0.018	44.309	0.023	0.023	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.788	-0.897	40.599	-7.258	-7.258	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.033	0.020	40.338	-0.241	-0.241	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.729	0.847	42.133	7.125	7.125	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.826	-0.907	42.342	-7.223	-7.223	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.055	-0.022	40.467	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.066	-0.042	38.895	-0.219	-0.219	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.936	-0.955	37.357	-8.401	-8.401	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.032	-0.006	35.308	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.027	0.025	31.711	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.045	-0.033	30.558	-0.286	-0.286	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.007	-0.005	25.689	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.821	-0.942	26.168	-10.729	-10.729	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.071	-0.027	26.395	-0.262	-0.262	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.062	-0.027	23.565	-0.152	-0.152	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.091	-0.022	20.674	-0.572	-0.572	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)