FMO DATABASE

FMODB ID: Z68VN

Calculation Name: 4P0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P0J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBH0

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1359410.427618
FMO2-HF: Nuclear repulsion	1301864.344008
FMO2-HF: Total energy	-57546.08361
FMO2-MP2: Total energy	-57710.537352

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:SER)

Summations of interaction energy for fragment #1(A:4: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.
-14.531	-7.326	0.799	-3.889	-4.116	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.009

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	6	ALA	0	0.000	0.002	3.019	-4.665	-0.499	0.317	-2.297	-2.187	0.009
4	A	7	LEU	0	-0.010	0.005	4.303	-0.512	-0.339	0.000	-0.041	-0.132	0.000
5	A	150	CYS	0	-0.066	-0.005	6.873	-0.285	-0.285	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.018	-0.002	7.918	0.071	0.071	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.826	0.880	11.332	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.004	0.005	14.157	0.036	0.036	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.910	0.951	16.492	-0.064	-0.064	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.689	-0.812	20.071	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.020	-0.015	22.677	0.004	0.004	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.069	-0.032	25.587	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.038	-0.024	24.111	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.798	0.907	23.981	0.022	0.022	0.000	0.000	0.000	0.000
15	A	18	VAL	0	0.001	0.005	18.569	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.017	0.012	16.309	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.092	-0.085	15.936	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.016	0.018	12.404	0.011	0.011	0.000	0.000	0.000	0.000
19	A	22	HIS	0	0.017	-0.002	16.564	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.025	-0.012	19.867	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.041	-0.020	14.244	0.026	0.026	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.046	0.035	17.212	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.026	0.007	14.504	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.019	0.012	17.659	0.022	0.022	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.050	0.009	19.717	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.006	-0.014	22.131	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.016	-0.016	22.938	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.074	-0.030	23.890	0.004	0.004	0.000	0.000	0.000	0.000
29	A	32	HIS	0	0.001	0.010	27.063	0.006	0.006	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.012	0.007	26.334	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.012	0.009	28.448	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.906	0.950	24.420	0.076	0.076	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.069	0.041	22.707	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.012	-0.006	19.762	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.807	0.883	13.189	0.184	0.184	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.064	0.041	16.154	0.021	0.021	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.844	-0.931	10.415	-0.572	-0.572	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.813	-0.872	8.074	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.017	-0.005	7.897	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.026	-0.013	5.157	-0.321	-0.288	-0.001	0.000	-0.032	0.000
41	A	44	VAL	0	0.006	-0.005	7.041	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.003	0.004	5.724	0.188	0.188	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.008	0.011	9.139	-0.125	-0.125	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.017	-0.037	11.836	0.058	0.058	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.851	0.912	12.176	-0.193	-0.193	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.053	-0.009	14.166	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.031	-0.020	17.922	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.838	-0.919	19.423	0.095	0.095	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.019	-0.009	19.432	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.055	-0.013	20.379	0.006	0.006	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.020	-0.006	22.496	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.001	-0.006	18.422	0.008	0.008	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.016	0.032	17.198	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.029	-0.024	12.519	0.044	0.044	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.015	0.016	9.781	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.018	-0.001	10.319	0.072	0.072	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.040	0.016	7.941	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.006	0.011	8.367	0.069	0.069	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.008	-0.013	7.261	-0.241	-0.241	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.000	0.005	4.312	0.112	0.177	-0.001	-0.018	-0.046	0.000
61	A	64	GLY	0	0.013	0.008	2.491	-9.036	-6.770	0.467	-1.407	-1.325	-0.019
62	A	65	SER	0	-0.074	-0.054	4.522	0.934	0.963	-0.001	-0.002	-0.026	0.000
63	A	66	GLN	0	0.003	0.010	7.254	0.230	0.230	0.000	0.000	0.000	0.000
64	A	67	CYS	0	-0.050	-0.022	8.709	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.015	-0.014	10.676	0.022	0.022	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.026	-0.011	13.927	0.040	0.040	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.003	0.039	16.816	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.067	0.043	20.015	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.018	-0.034	21.958	0.007	0.007	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.022	0.034	24.633	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.009	-0.004	27.845	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.931	-0.963	29.044	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.023	0.003	23.853	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.056	-0.046	23.449	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.070	-0.011	17.829	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.028	-0.043	18.697	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.003	-0.009	12.668	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.821	-0.872	14.610	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.032	-0.013	12.966	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.033	-0.014	11.697	0.021	0.021	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.035	0.014	5.960	0.271	0.271	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.066	0.012	3.617	0.031	0.244	0.004	-0.050	-0.167	0.000
83	A	86	MET	0	-0.014	-0.011	4.422	0.056	0.316	0.014	-0.074	-0.201	0.000
84	A	87	GLU	-1	-0.837	-0.922	7.154	-0.324	-0.324	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.008	0.005	10.138	0.008	0.008	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.008	0.003	8.453	0.008	0.008	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.008	-0.016	8.618	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.013	0.000	11.657	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.050	-0.009	13.554	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.909	0.962	14.476	0.064	0.064	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.830	-0.906	15.522	0.027	0.027	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.044	0.002	14.507	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.948	0.990	16.130	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.029	0.005	18.952	0.007	0.007	0.000	0.000	0.000	0.000
95	A	98	PHE	0	0.011	-0.001	12.931	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.045	-0.018	14.159	0.030	0.030	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.004	-0.006	15.209	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.004	-0.003	17.267	0.026	0.026	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.811	0.894	15.966	-0.178	-0.178	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.833	0.895	18.845	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.778	-0.847	19.885	0.127	0.127	0.000	0.000	0.000	0.000
102	A	105	MET	0	-0.010	-0.008	22.755	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	GLY	0	-0.011	0.005	25.336	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.043	-0.033	24.235	0.007	0.007	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.074	-0.052	21.849	0.003	0.003	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.034	-0.034	18.608	0.010	0.010	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.016	0.020	20.719	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.022	-0.016	15.549	0.012	0.012	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.759	-0.836	20.091	0.016	0.016	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.003	-0.039	20.416	0.010	0.010	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.008	-0.006	19.761	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.083	-0.037	21.432	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.054	-0.037	23.073	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.050	0.011	25.538	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.000	-0.006	27.011	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	119	TRP	0	-0.024	-0.004	25.230	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	PHE	0	-0.026	-0.023	23.173	0.006	0.006	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.013	-0.001	17.223	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	122	CYS	0	-0.056	-0.021	21.344	0.007	0.007	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.029	-0.030	22.200	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.055	0.032	24.680	0.006	0.006	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.012	-0.022	27.893	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.897	-0.930	30.136	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.020	0.005	27.822	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.801	-0.892	24.592	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	129	GLN	0	0.034	0.022	25.179	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.026	-0.012	22.102	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.001	0.002	18.606	0.015	0.015	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.813	0.886	21.347	0.049	0.049	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.036	0.016	20.896	0.005	0.005	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.009	-0.006	24.289	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.059	0.030	27.209	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.854	-0.902	29.996	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.013	-0.002	27.701	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.017	0.023	30.301	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.802	0.865	31.960	0.007	0.007	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.005	0.002	32.702	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.019	-0.004	27.927	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.004	0.019	25.446	0.010	0.010	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.021	0.004	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.846	-0.898	22.991	0.046	0.046	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.012	-0.019	18.916	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.000	0.021	20.244	0.017	0.017	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.013	-0.015	13.377	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.009	0.011	15.780	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.015	0.014	11.784	0.004	0.004	0.000	0.000	0.000	0.000

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