FMO DATABASE

FMODB ID: 82LGY

Calculation Name: 4OUH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OUH

Chain ID: B

ChEMBL ID:

UniProt ID: Q92530

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1492798.783715
FMO2-HF: Nuclear repulsion	1432699.073177
FMO2-HF: Total energy	-60099.710538
FMO2-MP2: Total energy	-60274.936159

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(B:-2:SER)

Summations of interaction energy for fragment #1(B:-2:SER)

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.
-1.757	0.224	-0.018	-1.05	-0.914	0.006

Interaction energy analysis for fragmet #1(B:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.011

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	B	0	PRO	0	-0.025	-0.006	3.789	0.380	2.193	-0.018	-0.999	-0.797	0.006
4	B	1	MET	0	0.040	0.028	6.576	0.436	0.436	0.000	0.000	0.000	0.000
5	B	2	ALA	0	0.001	-0.008	9.591	-0.213	-0.213	0.000	0.000	0.000	0.000
6	B	3	GLY	0	0.058	0.029	11.707	0.024	0.024	0.000	0.000	0.000	0.000
7	B	4	LEU	0	0.012	0.020	13.566	-0.039	-0.039	0.000	0.000	0.000	0.000
8	B	5	GLU	-1	-0.935	-0.962	15.341	0.192	0.192	0.000	0.000	0.000	0.000
9	B	6	VAL	0	-0.008	-0.006	17.888	-0.034	-0.034	0.000	0.000	0.000	0.000
10	B	7	LEU	0	-0.001	0.001	16.472	-0.026	-0.026	0.000	0.000	0.000	0.000
11	B	8	PHE	0	0.041	0.035	19.205	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	9	ALA	0	-0.004	-0.001	20.919	-0.027	-0.027	0.000	0.000	0.000	0.000
13	B	10	SER	0	-0.125	-0.089	22.106	-0.022	-0.022	0.000	0.000	0.000	0.000
14	B	11	ALA	0	0.019	0.004	22.986	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	12	ALA	0	0.043	0.029	24.738	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	13	PRO	0	-0.035	-0.017	26.901	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	14	ALA	0	-0.050	-0.027	26.597	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	15	ILE	0	-0.022	-0.006	22.686	0.010	0.010	0.000	0.000	0.000	0.000
19	B	16	THR	0	-0.030	-0.007	26.921	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	17	CYS	0	-0.063	-0.010	28.044	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	18	ARG	1	0.953	0.952	25.252	-0.244	-0.244	0.000	0.000	0.000	0.000
22	B	19	GLN	0	0.069	0.016	23.651	0.038	0.038	0.000	0.000	0.000	0.000
23	B	20	ASP	-1	-0.714	-0.811	22.901	0.296	0.296	0.000	0.000	0.000	0.000
24	B	21	ALA	0	0.053	0.033	21.621	0.029	0.029	0.000	0.000	0.000	0.000
25	B	22	LEU	0	0.021	0.021	17.677	0.059	0.059	0.000	0.000	0.000	0.000
26	B	23	VAL	0	0.006	-0.002	17.950	0.081	0.081	0.000	0.000	0.000	0.000
27	B	24	CYS	0	-0.005	0.011	18.033	0.029	0.029	0.000	0.000	0.000	0.000
28	B	25	PHE	0	-0.015	-0.007	11.848	0.052	0.052	0.000	0.000	0.000	0.000
29	B	26	LEU	0	0.020	0.001	13.666	0.157	0.157	0.000	0.000	0.000	0.000
30	B	27	HIS	0	0.005	0.019	13.575	0.126	0.126	0.000	0.000	0.000	0.000
31	B	28	TRP	0	-0.010	-0.020	11.940	0.035	0.035	0.000	0.000	0.000	0.000
32	B	29	GLU	-1	-0.809	-0.921	7.951	3.108	3.108	0.000	0.000	0.000	0.000
33	B	30	VAL	0	-0.040	0.004	9.063	0.313	0.313	0.000	0.000	0.000	0.000
34	B	31	VAL	0	-0.003	-0.010	11.037	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	32	THR	0	-0.039	-0.023	7.753	0.148	0.148	0.000	0.000	0.000	0.000
36	B	33	HIS	1	0.787	0.889	3.691	-4.858	-4.690	0.000	-0.051	-0.117	0.000
37	B	34	GLY	0	0.027	0.023	7.601	-0.292	-0.292	0.000	0.000	0.000	0.000
38	B	35	TYR	0	-0.037	-0.018	9.917	-0.231	-0.231	0.000	0.000	0.000	0.000
39	B	36	CYS	0	-0.019	0.005	13.389	0.014	0.014	0.000	0.000	0.000	0.000
40	B	37	GLY	0	0.052	0.024	16.553	0.009	0.009	0.000	0.000	0.000	0.000
41	B	38	LEU	0	-0.033	-0.020	19.278	-0.039	-0.039	0.000	0.000	0.000	0.000
42	B	39	GLY	0	0.033	0.003	22.576	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	40	VAL	0	0.016	0.025	23.739	0.029	0.029	0.000	0.000	0.000	0.000
44	B	41	GLY	0	0.003	0.013	26.129	-0.020	-0.020	0.000	0.000	0.000	0.000
45	B	42	ASP	-1	-0.908	-0.969	26.462	0.179	0.179	0.000	0.000	0.000	0.000
46	B	43	GLN	0	-0.044	-0.023	27.954	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	44	PRO	0	-0.027	-0.014	27.804	0.006	0.006	0.000	0.000	0.000	0.000
48	B	45	GLY	0	0.030	0.026	29.383	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	46	PRO	0	-0.009	-0.024	30.927	0.000	0.000	0.000	0.000	0.000	0.000
50	B	47	ASN	0	-0.037	-0.020	30.163	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	48	ASP	-1	-0.766	-0.859	26.982	0.168	0.168	0.000	0.000	0.000	0.000
52	B	49	LYS	1	0.898	0.940	25.337	-0.142	-0.142	0.000	0.000	0.000	0.000
53	B	50	LYS	1	0.811	0.904	18.260	-0.099	-0.099	0.000	0.000	0.000	0.000
54	B	51	SER	0	-0.035	-0.022	20.449	-0.020	-0.020	0.000	0.000	0.000	0.000
55	B	52	GLU	-1	-0.867	-0.929	15.500	0.269	0.269	0.000	0.000	0.000	0.000
56	B	53	LEU	0	-0.009	0.002	17.942	0.053	0.053	0.000	0.000	0.000	0.000
57	B	54	LEU	0	0.010	0.016	19.487	0.011	0.011	0.000	0.000	0.000	0.000
58	B	55	PRO	0	0.002	0.014	20.921	-0.036	-0.036	0.000	0.000	0.000	0.000
59	B	56	ALA	0	0.025	-0.007	24.080	0.003	0.003	0.000	0.000	0.000	0.000
60	B	57	GLY	0	0.006	-0.005	27.704	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	58	TRP	0	-0.020	-0.012	22.766	0.007	0.007	0.000	0.000	0.000	0.000
62	B	59	ASN	0	-0.019	-0.008	25.669	0.008	0.008	0.000	0.000	0.000	0.000
63	B	60	ASN	0	-0.008	-0.011	27.280	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	61	ASN	0	0.009	0.009	29.267	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	62	LYS	1	0.846	0.909	28.578	-0.211	-0.211	0.000	0.000	0.000	0.000
66	B	63	ASP	-1	-0.865	-0.914	28.713	0.210	0.210	0.000	0.000	0.000	0.000
67	B	64	LEU	0	-0.071	-0.037	26.536	0.009	0.009	0.000	0.000	0.000	0.000
68	B	65	TYR	0	-0.013	-0.029	23.326	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	66	VAL	0	-0.009	-0.009	23.990	0.017	0.017	0.000	0.000	0.000	0.000
70	B	67	LEU	0	0.004	0.002	20.043	-0.026	-0.026	0.000	0.000	0.000	0.000
71	B	68	ARG	1	0.779	0.868	21.092	-0.171	-0.171	0.000	0.000	0.000	0.000
72	B	69	TYR	0	0.001	-0.044	16.413	0.011	0.011	0.000	0.000	0.000	0.000
73	B	70	GLU	-1	-0.837	-0.930	17.859	0.091	0.091	0.000	0.000	0.000	0.000
74	B	71	TYR	0	0.006	0.008	9.965	0.032	0.032	0.000	0.000	0.000	0.000
75	B	72	LYS	1	1.001	0.991	13.043	-0.075	-0.075	0.000	0.000	0.000	0.000
76	B	73	ASP	-1	-0.949	-0.973	14.800	-0.079	-0.079	0.000	0.000	0.000	0.000
77	B	74	GLY	0	-0.012	-0.010	16.817	-0.038	-0.038	0.000	0.000	0.000	0.000
78	B	75	SER	0	-0.008	-0.002	17.863	0.025	0.025	0.000	0.000	0.000	0.000
79	B	76	ARG	1	0.805	0.901	12.951	-0.256	-0.256	0.000	0.000	0.000	0.000
80	B	77	LYS	1	0.883	0.940	17.807	-0.095	-0.095	0.000	0.000	0.000	0.000
81	B	78	LEU	0	0.003	0.005	14.151	0.003	0.003	0.000	0.000	0.000	0.000
82	B	79	LEU	0	-0.031	-0.012	18.888	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	80	VAL	0	0.020	0.007	16.797	0.013	0.013	0.000	0.000	0.000	0.000
84	B	81	LYS	1	0.934	0.966	19.890	-0.273	-0.273	0.000	0.000	0.000	0.000
85	B	82	ALA	0	0.028	0.014	21.093	0.036	0.036	0.000	0.000	0.000	0.000
86	B	83	ILE	0	-0.018	-0.010	22.530	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	84	THR	0	0.007	-0.009	25.755	0.026	0.026	0.000	0.000	0.000	0.000
88	B	85	VAL	0	-0.021	-0.009	27.608	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	86	GLU	-1	-0.913	-0.958	29.334	0.187	0.187	0.000	0.000	0.000	0.000
90	B	87	SER	0	0.008	0.004	28.508	0.005	0.005	0.000	0.000	0.000	0.000
91	B	88	SER	0	-0.016	-0.002	25.253	0.027	0.027	0.000	0.000	0.000	0.000
92	B	89	MET	0	-0.051	-0.006	22.168	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	90	ILE	0	-0.009	-0.003	22.549	0.027	0.027	0.000	0.000	0.000	0.000
94	B	91	LEU	0	-0.008	-0.012	16.491	-0.008	-0.008	0.000	0.000	0.000	0.000
95	B	92	ASN	0	0.002	-0.006	19.520	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	93	VAL	0	0.008	0.010	15.709	0.004	0.004	0.000	0.000	0.000	0.000
97	B	94	LEU	0	0.006	0.017	18.897	-0.023	-0.023	0.000	0.000	0.000	0.000
98	B	95	GLU	-1	-0.786	-0.860	16.961	0.247	0.247	0.000	0.000	0.000	0.000
99	B	96	TYR	0	0.006	-0.007	19.810	-0.025	-0.025	0.000	0.000	0.000	0.000
100	B	97	GLY	0	0.022	0.012	21.267	-0.020	-0.020	0.000	0.000	0.000	0.000
101	B	98	SER	0	-0.079	-0.053	22.496	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	99	GLN	0	-0.011	0.004	21.543	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	100	GLN	0	-0.022	-0.023	18.478	-0.020	-0.020	0.000	0.000	0.000	0.000
104	B	101	VAL	0	-0.015	-0.023	20.490	0.006	0.006	0.000	0.000	0.000	0.000
105	B	102	ALA	0	0.001	0.037	16.216	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	103	ASP	-1	-0.929	-0.976	18.173	0.355	0.355	0.000	0.000	0.000	0.000
107	B	104	LEU	0	0.032	0.014	14.908	0.035	0.035	0.000	0.000	0.000	0.000
108	B	105	THR	0	0.003	0.014	18.940	-0.020	-0.020	0.000	0.000	0.000	0.000
109	B	106	LEU	0	-0.050	-0.022	16.634	0.017	0.017	0.000	0.000	0.000	0.000
110	B	107	ASN	0	0.084	0.039	20.890	-0.031	-0.031	0.000	0.000	0.000	0.000
111	B	108	LEU	0	0.010	-0.015	22.406	0.030	0.030	0.000	0.000	0.000	0.000
112	B	109	ASP	-1	-0.835	-0.915	23.627	0.266	0.266	0.000	0.000	0.000	0.000
113	B	110	ASP	-1	-0.901	-0.937	21.050	0.342	0.342	0.000	0.000	0.000	0.000
114	B	111	TYR	0	-0.093	-0.070	16.782	0.036	0.036	0.000	0.000	0.000	0.000
115	B	112	ILE	0	-0.052	-0.016	19.856	0.027	0.027	0.000	0.000	0.000	0.000
116	B	113	ASP	-1	-0.868	-0.936	22.578	0.220	0.220	0.000	0.000	0.000	0.000
117	B	114	ALA	0	-0.041	-0.040	25.502	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	115	GLU	-1	-0.976	-0.972	28.282	0.163	0.163	0.000	0.000	0.000	0.000
119	B	116	HIS	0	-0.045	-0.021	26.558	-0.026	-0.026	0.000	0.000	0.000	0.000
120	B	117	LEU	0	0.002	0.000	25.278	0.019	0.019	0.000	0.000	0.000	0.000
121	B	118	GLY	0	-0.025	-0.001	26.217	0.008	0.008	0.000	0.000	0.000	0.000
122	B	119	ASP	-1	-0.913	-0.953	26.287	0.174	0.174	0.000	0.000	0.000	0.000
123	B	120	PHE	0	0.048	0.013	16.718	0.020	0.020	0.000	0.000	0.000	0.000
124	B	121	HIS	0	-0.028	-0.028	19.698	0.052	0.052	0.000	0.000	0.000	0.000
125	B	122	ARG	1	0.905	0.952	21.956	-0.190	-0.190	0.000	0.000	0.000	0.000
126	B	123	THR	0	-0.011	0.016	21.507	0.001	0.001	0.000	0.000	0.000	0.000
127	B	124	TYR	0	-0.044	-0.044	17.534	0.018	0.018	0.000	0.000	0.000	0.000
128	B	125	LYS	1	0.872	0.931	19.645	-0.337	-0.337	0.000	0.000	0.000	0.000
129	B	126	ASN	0	0.002	-0.015	17.300	0.027	0.027	0.000	0.000	0.000	0.000
130	B	127	SER	0	0.061	0.021	13.832	0.058	0.058	0.000	0.000	0.000	0.000
131	B	128	GLU	-1	-0.894	-0.955	9.026	1.569	1.569	0.000	0.000	0.000	0.000
132	B	129	GLU	-1	-0.852	-0.903	10.849	0.741	0.741	0.000	0.000	0.000	0.000
133	B	130	LEU	0	-0.021	-0.001	12.922	0.063	0.063	0.000	0.000	0.000	0.000
134	B	131	ARG	1	0.935	0.973	5.725	-2.741	-2.741	0.000	0.000	0.000	0.000
135	B	132	SER	0	-0.046	-0.011	8.380	0.211	0.211	0.000	0.000	0.000	0.000
136	B	133	ARG	1	0.932	0.962	9.418	-0.634	-0.634	0.000	0.000	0.000	0.000
137	B	134	ILE	0	0.042	0.026	10.582	-0.094	-0.094	0.000	0.000	0.000	0.000
138	B	135	VAL	0	0.004	-0.002	5.598	-0.026	-0.026	0.000	0.000	0.000	0.000
139	B	136	SER	0	-0.047	-0.028	8.599	-0.261	-0.261	0.000	0.000	0.000	0.000
140	B	137	GLY	0	0.035	0.024	10.655	-0.162	-0.162	0.000	0.000	0.000	0.000
141	B	138	ILE	0	-0.013	-0.015	12.187	-0.126	-0.126	0.000	0.000	0.000	0.000
142	B	139	ILE	0	-0.040	-0.025	6.920	-0.115	-0.115	0.000	0.000	0.000	0.000
143	B	140	THR	0	-0.013	-0.015	8.160	-0.113	-0.113	0.000	0.000	0.000	0.000
144	B	141	PRO	0	0.038	0.025	9.814	-0.175	-0.175	0.000	0.000	0.000	0.000
145	B	142	ILE	0	-0.038	-0.012	12.225	-0.131	-0.131	0.000	0.000	0.000	0.000
146	B	143	HIS	0	0.000	-0.007	8.404	0.017	0.017	0.000	0.000	0.000	0.000
147	B	144	GLU	-1	-0.851	-0.924	11.290	0.186	0.186	0.000	0.000	0.000	0.000
148	B	145	GLN	0	-0.052	-0.042	13.570	-0.109	-0.109	0.000	0.000	0.000	0.000
149	B	146	TRP	0	-0.063	-0.048	11.713	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	147	GLU	-1	-0.914	-0.958	11.134	-0.185	-0.185	0.000	0.000	0.000	0.000
151	B	148	LYS	1	0.863	0.961	14.872	-0.157	-0.157	0.000	0.000	0.000	0.000
152	B	149	ALA	0	-0.062	-0.025	18.409	-0.012	-0.012	0.000	0.000	0.000	0.000
153	B	150	ASN	0	-0.042	-0.004	17.312	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-2:SER)