FMO DATABASE

FMODB ID: M358Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1286423.280806
FMO2-HF: Nuclear repulsion	1231160.420946
FMO2-HF: Total energy	-55262.85986
FMO2-MP2: Total energy	-55426.860896

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.
-7.998	-2.623	0.065	-2.178	-3.262	-0.003

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 : 0.015 / q_NPA : -0.013

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	-0.762	-0.843	2.965	-3.273	0.153	0.007	-1.518	-1.915	0.002
4	A	29	ARG	1	0.901	0.945	4.794	-0.932	-0.719	-0.001	-0.019	-0.192	0.000
5	A	30	GLU	-1	-0.904	-0.952	6.804	0.113	0.113	0.000	0.000	0.000	0.000
6	A	31	GLN	0	-0.036	-0.001	8.089	0.021	0.021	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.003	-0.002	10.141	0.099	0.099	0.000	0.000	0.000	0.000
8	A	33	ILE	0	0.015	0.008	12.526	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.904	0.961	14.177	0.037	0.037	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.011	-0.006	16.653	0.010	0.010	0.000	0.000	0.000	0.000
11	A	36	GLN	0	-0.019	0.003	19.306	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	37	ALA	0	-0.031	-0.027	22.076	0.006	0.006	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.846	-0.896	25.032	0.013	0.013	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.098	-0.054	28.070	0.000	0.000	0.000	0.000	0.000	0.000
15	A	40	ALA	0	-0.003	-0.019	26.136	0.006	0.006	0.000	0.000	0.000	0.000
16	A	41	GLU	-1	-0.892	-0.920	27.667	0.055	0.055	0.000	0.000	0.000	0.000
17	A	42	LEU	0	0.013	-0.006	24.754	0.009	0.009	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.806	-0.890	27.812	0.078	0.078	0.000	0.000	0.000	0.000
19	A	44	ASP	-1	-0.912	-0.966	26.615	0.102	0.102	0.000	0.000	0.000	0.000
20	A	45	LYS	1	0.902	0.966	28.359	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.103	-0.067	28.745	0.004	0.004	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.009	0.021	25.365	0.010	0.010	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.034	-0.035	23.900	0.019	0.019	0.000	0.000	0.000	0.000
24	A	49	ALA	0	0.023	0.020	22.878	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.039	-0.017	23.841	0.012	0.012	0.000	0.000	0.000	0.000
26	A	51	TYR	0	0.031	0.007	21.899	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	52	ARG	1	0.847	0.894	25.182	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	53	GLY	0	0.040	0.024	27.335	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	54	ASP	-1	-0.906	-0.956	25.172	0.014	0.014	0.000	0.000	0.000	0.000
30	A	55	VAL	0	-0.051	-0.009	20.613	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	56	VAL	0	-0.012	-0.020	17.546	0.003	0.003	0.000	0.000	0.000	0.000
32	A	57	VAL	0	0.003	0.002	14.609	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	58	THR	0	-0.028	-0.026	12.841	0.001	0.001	0.000	0.000	0.000	0.000
34	A	59	GLN	0	-0.002	0.002	8.851	0.122	0.122	0.000	0.000	0.000	0.000
35	A	60	GLY	0	-0.002	0.003	7.785	0.037	0.037	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.077	-0.063	5.750	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	62	THR	0	-0.038	-0.033	6.594	0.158	0.158	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.801	0.894	8.924	0.054	0.054	0.000	0.000	0.000	0.000
39	A	64	LEU	0	0.008	0.005	12.720	0.032	0.032	0.000	0.000	0.000	0.000
40	A	65	THR	0	-0.013	-0.003	15.537	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	66	GLY	0	0.036	0.028	19.153	0.019	0.019	0.000	0.000	0.000	0.000
42	A	67	ASN	0	-0.013	-0.010	22.452	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.036	-0.030	25.053	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	69	VAL	0	0.012	0.012	19.188	0.010	0.010	0.000	0.000	0.000	0.000
45	A	70	THR	0	-0.034	-0.017	21.928	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	71	LEU	0	-0.023	-0.006	17.767	0.024	0.024	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.951	0.975	19.995	-0.212	-0.212	0.000	0.000	0.000	0.000
48	A	73	GLN	0	0.062	0.060	19.673	0.028	0.028	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.913	-0.976	17.944	0.305	0.305	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.878	0.918	20.822	-0.200	-0.200	0.000	0.000	0.000	0.000
51	A	76	ASN	0	-0.034	-0.036	17.828	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.037	0.017	16.129	0.005	0.005	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.815	-0.870	15.625	0.259	0.259	0.000	0.000	0.000	0.000
54	A	79	ILE	0	-0.055	-0.029	12.726	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.934	-0.973	15.641	0.334	0.334	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.094	-0.069	16.281	0.044	0.044	0.000	0.000	0.000	0.000
57	A	82	VAL	0	0.020	0.030	14.483	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.058	-0.040	17.308	0.011	0.011	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.018	-0.025	18.997	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.047	0.020	20.812	0.003	0.003	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.050	0.025	24.068	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	87	LYS	1	0.879	0.975	25.300	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	88	PRO	0	-0.001	-0.002	22.917	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	89	ALA	0	0.010	0.003	20.321	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	90	TYR	0	-0.070	-0.078	16.412	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	91	TYR	0	0.033	0.005	8.587	0.009	0.009	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.814	-0.878	12.459	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.100	0.050	5.400	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	94	LYS	1	0.743	0.879	6.953	1.085	1.085	0.000	0.000	0.000	0.000
70	A	95	PRO	0	-0.018	0.002	3.523	-0.732	-0.556	0.003	-0.040	-0.140	0.000
71	A	96	ALA	0	0.019	0.030	3.260	-3.231	-1.884	0.057	-0.587	-0.817	-0.005
72	A	97	PRO	0	-0.018	-0.023	4.866	0.182	0.182	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.892	-0.920	7.165	-0.454	-0.454	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.953	0.952	10.174	0.250	0.250	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.775	-0.893	8.089	-0.891	-0.891	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.027	-0.015	9.635	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.001	0.003	9.401	0.068	0.068	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.931	0.975	11.774	0.142	0.142	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.020	0.005	14.290	0.015	0.015	0.000	0.000	0.000	0.000
80	A	105	TYR	0	0.009	0.000	16.097	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	106	GLY	0	0.065	0.023	19.635	0.010	0.010	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.004	0.016	21.818	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	108	THR	0	-0.040	-0.019	22.365	0.000	0.000	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.023	0.003	16.288	0.008	0.008	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.040	-0.020	17.930	0.003	0.003	0.000	0.000	0.000	0.000
86	A	111	TYR	0	0.056	0.020	8.692	0.116	0.116	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.023	-0.002	14.348	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.056	0.029	10.001	0.120	0.120	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.002	0.008	10.571	0.220	0.220	0.000	0.000	0.000	0.000
90	A	115	GLN	0	-0.042	-0.012	11.768	0.034	0.034	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.010	0.013	7.136	0.188	0.188	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.828	0.900	9.741	-0.764	-0.764	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.020	0.016	11.296	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	119	VAL	0	-0.034	-0.014	13.991	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.013	0.010	15.463	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	121	ILE	0	0.008	-0.022	19.468	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.760	-0.871	23.234	0.064	0.064	0.000	0.000	0.000	0.000
98	A	123	GLN	0	0.058	0.031	25.611	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	124	ALA	0	-0.034	0.011	20.514	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.897	0.936	20.508	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.009	-0.005	14.506	0.017	0.017	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.039	-0.017	16.346	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	128	GLN	0	-0.001	-0.007	12.407	0.030	0.030	0.000	0.000	0.000	0.000
104	A	129	GLU	-1	-0.846	-0.928	13.137	-0.263	-0.263	0.000	0.000	0.000	0.000
105	A	130	GLY	0	-0.017	0.003	16.086	0.012	0.012	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.003	-0.014	16.762	0.031	0.031	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.037	-0.011	18.287	0.002	0.002	0.000	0.000	0.000	0.000
108	A	133	PHE	0	0.050	0.021	17.308	0.008	0.008	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.808	-0.896	20.592	0.021	0.021	0.000	0.000	0.000	0.000
110	A	135	GLY	0	0.008	-0.010	23.181	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.738	-0.820	24.362	0.075	0.075	0.000	0.000	0.000	0.000
112	A	137	LYS	1	0.917	0.958	21.691	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	138	ILE	0	-0.006	0.006	16.603	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	139	VAL	0	-0.045	-0.016	15.317	0.020	0.020	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.015	-0.026	7.187	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.801	-0.881	8.801	1.020	1.020	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.035	0.012	6.155	-0.195	-0.195	0.000	0.000	0.000	0.000
118	A	143	GLN	0	0.005	0.014	4.315	0.142	0.355	-0.001	-0.014	-0.198	0.000
119	A	144	ARG	1	0.873	0.922	5.402	-0.928	-0.928	0.000	0.000	0.000	0.000
120	A	145	GLN	0	0.022	0.020	5.823	-0.445	-0.445	0.000	0.000	0.000	0.000
121	A	146	ILE	0	-0.020	-0.003	8.644	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	147	VAL	0	0.018	0.008	12.227	0.069	0.069	0.000	0.000	0.000	0.000
123	A	148	ASN	0	-0.054	-0.022	14.729	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	149	ALA	0	0.038	0.012	18.060	0.007	0.007	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.016	0.003	20.999	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.852	0.896	24.429	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	152	ALA	0	-0.004	-0.013	25.927	0.013	0.013	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.050	-0.031	26.825	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	154	GLY	0	0.016	0.018	28.258	0.008	0.008	0.000	0.000	0.000	0.000
130	A	155	SER	0	-0.030	-0.030	27.027	0.008	0.008	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.083	-0.041	29.312	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	157	VAL	0	0.007	0.021	27.829	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	158	THR	0	-0.039	-0.043	30.689	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.033	-0.027	30.018	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	160	PRO	0	-0.065	-0.032	30.426	0.004	0.004	0.000	0.000	0.000	0.000
136	A	161	ARG	1	0.793	0.865	27.377	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	162	PRO	0	-0.028	-0.029	29.347	0.005	0.005	0.000	0.000	0.000	0.000
138	A	163	ARG	1	0.928	0.969	29.801	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	164	ILE	0	0.008	0.006	23.403	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.850	-0.900	25.490	0.014	0.014	0.000	0.000	0.000	0.000
141	A	166	MET	0	-0.038	-0.022	19.014	0.007	0.007	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.032	-0.009	22.893	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	168	ILE	0	0.041	0.018	20.925	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	169	GLN	0	-0.035	-0.008	22.077	0.007	0.007	0.000	0.000	0.000	0.000
145	A	170	PRO	0	0.005	0.010	22.736	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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