FMO DATABASE

FMODB ID: 9G372

Calculation Name: 4UU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UU4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVV7

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1285700.631633
FMO2-HF: Nuclear repulsion	1230439.159441
FMO2-HF: Total energy	-55261.472192
FMO2-MP2: Total energy	-55425.591885

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-6.729	-1.149	0.135	-2.157	-3.556	-0.002

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.002

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	28	ASP	-1	-0.780	-0.865	2.600	-3.950	-0.446	0.070	-1.546	-2.027	0.001
4	A	29	ARG	1	0.920	0.959	4.444	-0.052	0.168	-0.001	-0.027	-0.191	0.000
5	A	30	GLU	-1	-0.925	-0.966	6.813	0.011	0.011	0.000	0.000	0.000	0.000
6	A	31	GLN	0	-0.041	0.003	7.728	0.135	0.135	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.000	-0.004	9.899	0.073	0.073	0.000	0.000	0.000	0.000
8	A	33	ILE	0	0.026	0.011	12.029	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.901	0.957	13.806	0.294	0.294	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.010	-0.008	16.358	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	36	GLN	0	-0.024	-0.002	18.987	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	37	ALA	0	-0.029	-0.025	21.820	0.001	0.001	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.842	-0.892	24.737	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.093	-0.054	27.725	0.006	0.006	0.000	0.000	0.000	0.000
15	A	40	ALA	0	-0.004	-0.024	25.660	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	41	GLU	-1	-0.970	-0.963	27.189	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.010	-0.019	24.208	0.002	0.002	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.863	-0.936	27.263	0.018	0.018	0.000	0.000	0.000	0.000
19	A	44	ASP	-1	-0.914	-0.967	25.918	0.018	0.018	0.000	0.000	0.000	0.000
20	A	45	LYS	1	0.904	0.964	27.794	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.035	-0.015	28.004	0.006	0.006	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.008	0.021	24.748	0.009	0.009	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.029	-0.032	23.291	0.009	0.009	0.000	0.000	0.000	0.000
24	A	49	ALA	0	0.027	0.023	22.372	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.041	-0.017	23.310	0.004	0.004	0.000	0.000	0.000	0.000
26	A	51	TYR	0	0.021	0.002	21.017	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	52	ARG	1	0.941	0.952	24.751	0.018	0.018	0.000	0.000	0.000	0.000
28	A	53	GLY	0	0.027	0.018	26.950	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	54	ASP	-1	-0.907	-0.957	24.985	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	55	VAL	0	-0.050	-0.009	20.332	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	56	VAL	0	-0.006	-0.011	17.265	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	57	VAL	0	0.008	0.001	14.086	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	58	THR	0	-0.047	-0.035	12.609	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	59	GLN	0	0.018	0.012	8.350	0.123	0.123	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.014	0.007	7.713	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.114	-0.072	5.592	0.273	0.273	0.000	0.000	0.000	0.000
37	A	62	THR	0	-0.013	-0.002	6.311	0.267	0.267	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.901	0.955	8.728	0.314	0.314	0.000	0.000	0.000	0.000
39	A	64	LEU	0	0.007	0.000	12.517	0.045	0.045	0.000	0.000	0.000	0.000
40	A	65	THR	0	-0.005	0.009	15.231	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	66	GLY	0	0.043	0.033	18.884	0.019	0.019	0.000	0.000	0.000	0.000
42	A	67	ASN	0	-0.041	-0.023	22.134	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.001	-0.012	24.644	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	69	VAL	0	0.005	0.006	18.794	0.007	0.007	0.000	0.000	0.000	0.000
45	A	70	THR	0	-0.031	-0.015	21.410	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	71	LEU	0	-0.031	-0.011	17.123	0.011	0.011	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.955	0.978	19.386	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	73	GLN	0	0.042	0.056	19.045	0.009	0.009	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.892	-0.954	17.822	0.186	0.186	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.892	0.922	20.643	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	76	ASN	0	-0.038	-0.036	17.614	0.006	0.006	0.000	0.000	0.000	0.000
52	A	77	GLY	0	-0.002	-0.018	15.980	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.808	-0.851	14.704	0.023	0.023	0.000	0.000	0.000	0.000
54	A	79	ILE	0	-0.036	-0.037	12.165	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.935	-0.964	14.910	0.217	0.217	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.091	-0.067	15.736	0.039	0.039	0.000	0.000	0.000	0.000
57	A	82	VAL	0	0.014	0.022	14.579	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.056	-0.034	16.777	0.011	0.011	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.027	-0.035	18.667	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.062	0.029	20.369	0.011	0.011	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.041	0.016	23.660	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	87	LYS	1	0.882	0.976	24.974	0.020	0.020	0.000	0.000	0.000	0.000
63	A	88	PRO	0	-0.011	-0.006	22.817	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	89	ALA	0	0.011	0.004	19.958	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	90	TYR	0	-0.076	-0.074	15.550	0.013	0.013	0.000	0.000	0.000	0.000
66	A	91	TYR	0	0.038	0.008	8.244	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.897	-0.940	11.755	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.068	0.019	4.763	0.088	0.198	-0.001	-0.003	-0.106	0.000
69	A	94	LYS	1	0.723	0.753	6.258	1.357	1.357	0.000	0.000	0.000	0.000
70	A	95	PRO	0	-0.019	0.015	3.795	-1.092	-0.819	0.004	-0.074	-0.203	0.000
71	A	96	ALA	0	0.052	0.041	3.437	-2.655	-1.429	0.065	-0.493	-0.799	-0.003
72	A	97	PRO	0	0.011	0.018	4.346	0.079	0.143	-0.001	-0.006	-0.057	0.000
73	A	98	ASP	-1	-0.910	-0.894	6.997	-0.329	-0.329	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.960	1.012	9.982	0.126	0.126	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.779	-0.904	8.308	-0.728	-0.728	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.028	-0.007	9.556	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.036	-0.018	9.421	0.132	0.132	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.936	0.968	11.768	0.174	0.174	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.026	0.010	14.426	0.036	0.036	0.000	0.000	0.000	0.000
80	A	105	TYR	0	-0.019	-0.013	16.163	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	106	GLY	0	0.065	0.021	19.667	0.018	0.018	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.015	0.015	21.675	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	108	THR	0	-0.034	-0.018	21.814	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.020	0.005	15.895	0.011	0.011	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.046	-0.024	17.407	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	111	TYR	0	0.036	0.016	7.866	0.124	0.124	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.024	-0.002	13.836	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.067	0.029	10.203	0.129	0.129	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.003	0.000	10.187	0.172	0.172	0.000	0.000	0.000	0.000
90	A	115	GLN	0	-0.052	-0.023	11.889	0.086	0.086	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.005	0.014	6.960	0.058	0.058	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.916	0.954	9.544	-0.632	-0.632	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.015	0.019	10.821	-0.076	-0.076	0.000	0.000	0.000	0.000
94	A	119	VAL	0	-0.034	-0.010	13.545	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.003	0.005	15.912	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	121	ILE	0	0.009	-0.024	19.340	0.006	0.006	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.737	-0.845	23.076	0.015	0.015	0.000	0.000	0.000	0.000
98	A	123	GLN	0	0.050	0.024	25.716	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	124	ALA	0	-0.037	0.007	20.553	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.955	0.975	20.628	0.040	0.040	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.003	-0.005	14.638	0.002	0.002	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.047	-0.019	16.486	0.004	0.004	0.000	0.000	0.000	0.000
103	A	128	GLN	0	0.043	0.015	12.734	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	129	GLU	-1	-0.890	-0.952	13.221	-0.201	-0.201	0.000	0.000	0.000	0.000
105	A	130	GLY	0	-0.023	0.002	16.275	0.019	0.019	0.000	0.000	0.000	0.000
106	A	131	ASN	0	0.009	-0.009	17.655	0.011	0.011	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.019	-0.005	18.412	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	133	PHE	0	0.032	0.016	17.520	0.015	0.015	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.905	-0.970	20.658	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	135	GLY	0	-0.009	-0.019	23.246	0.007	0.007	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.739	-0.847	24.380	0.047	0.047	0.000	0.000	0.000	0.000
112	A	137	LYS	1	0.911	0.957	21.418	-0.140	-0.140	0.000	0.000	0.000	0.000
113	A	138	ILE	0	-0.008	0.008	16.576	0.004	0.004	0.000	0.000	0.000	0.000
114	A	139	VAL	0	-0.060	-0.023	15.444	0.002	0.002	0.000	0.000	0.000	0.000
115	A	140	TYR	0	0.010	0.003	7.675	0.038	0.038	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.837	-0.903	9.067	1.200	1.200	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.034	0.005	6.068	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	143	GLN	0	-0.012	0.005	4.871	-0.001	0.182	-0.001	-0.008	-0.173	0.000
119	A	144	ARG	1	0.860	0.916	5.953	-0.981	-0.981	0.000	0.000	0.000	0.000
120	A	145	GLN	0	0.034	0.026	5.316	-0.419	-0.419	0.000	0.000	0.000	0.000
121	A	146	ILE	0	-0.016	-0.006	8.549	-0.143	-0.143	0.000	0.000	0.000	0.000
122	A	147	VAL	0	0.013	0.003	12.252	0.032	0.032	0.000	0.000	0.000	0.000
123	A	148	ASN	0	-0.044	-0.014	14.617	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	149	ALA	0	0.035	0.008	17.979	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.009	0.001	20.919	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.855	0.924	24.337	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.018	0.002	25.870	0.012	0.012	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.053	-0.036	26.844	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	154	GLY	0	0.011	0.018	28.332	0.006	0.006	0.000	0.000	0.000	0.000
130	A	155	SER	0	-0.028	-0.029	26.684	0.005	0.005	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.088	-0.043	28.957	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	157	VAL	0	0.012	0.027	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	158	THR	0	-0.038	-0.049	30.317	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.032	-0.027	30.047	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	160	PRO	0	-0.056	-0.030	30.480	0.003	0.003	0.000	0.000	0.000	0.000
136	A	161	ARG	1	0.912	0.950	27.194	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	162	PRO	0	-0.033	-0.034	29.333	0.005	0.005	0.000	0.000	0.000	0.000
138	A	163	ARG	1	0.933	0.969	29.729	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	164	ILE	0	0.005	0.004	23.441	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.903	-0.949	25.459	0.007	0.007	0.000	0.000	0.000	0.000
141	A	166	MET	0	-0.047	-0.017	19.290	0.003	0.003	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.025	0.000	22.958	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	168	ILE	0	0.031	0.007	21.115	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	169	GLN	0	-0.037	-0.011	22.175	0.007	0.007	0.000	0.000	0.000	0.000
145	A	170	PRO	0	0.006	0.014	22.847	-0.008	-0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)