FMO DATABASE

FMODB ID: J22V9

Calculation Name: 4PCQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PCQ

Chain ID: A

ChEMBL ID:

UniProt ID: O33321

Base Structure: X-ray

Registration Date: 2023-09-27

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1192866.880752
FMO2-HF: Nuclear repulsion	1135889.656302
FMO2-HF: Total energy	-56977.22445
FMO2-MP2: Total energy	-57143.962412

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:31:GLU)

Summations of interaction energy for fragment #1(A:31:GLU)

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.
-35.587	-31.374	0.43	-2	-2.641	0.017

Interaction energy analysis for fragmet #1(A:31:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.981

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	33	ASP	-1	-0.768	-0.879	3.804	26.725	28.414	-0.026	-0.766	-0.897	0.002
4	A	34	GLU	-1	-0.884	-0.951	6.578	19.338	19.338	0.000	0.000	0.000	0.000
5	A	35	VAL	0	0.007	0.010	10.052	-1.156	-1.156	0.000	0.000	0.000	0.000
6	A	36	ASP	-1	-0.736	-0.847	6.312	35.337	35.337	0.000	0.000	0.000	0.000
7	A	37	ARG	1	0.902	0.954	6.934	-29.940	-29.940	0.000	0.000	0.000	0.000
8	A	38	ARG	1	0.843	0.923	10.274	-19.204	-19.204	0.000	0.000	0.000	0.000
9	A	39	ILE	0	-0.009	-0.005	11.535	-1.105	-1.105	0.000	0.000	0.000	0.000
10	A	40	LEU	0	0.019	0.000	7.487	-0.858	-0.858	0.000	0.000	0.000	0.000
11	A	41	SER	0	-0.035	-0.006	12.119	-1.239	-1.239	0.000	0.000	0.000	0.000
12	A	42	LEU	0	0.014	-0.007	14.929	-0.922	-0.922	0.000	0.000	0.000	0.000
13	A	43	LEU	0	-0.013	-0.004	13.799	-0.615	-0.615	0.000	0.000	0.000	0.000
14	A	44	HIS	0	-0.053	-0.018	15.300	0.203	0.203	0.000	0.000	0.000	0.000
15	A	45	GLY	0	-0.049	-0.019	17.056	-0.709	-0.709	0.000	0.000	0.000	0.000
16	A	46	ASP	-1	-0.846	-0.939	19.823	12.326	12.326	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.022	0.013	19.098	0.404	0.404	0.000	0.000	0.000	0.000
18	A	48	ARG	1	0.862	0.930	20.154	-12.104	-12.104	0.000	0.000	0.000	0.000
19	A	49	MET	0	-0.001	0.029	20.274	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	50	PRO	0	-0.002	-0.003	21.178	0.507	0.507	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.017	-0.018	17.793	-0.201	-0.201	0.000	0.000	0.000	0.000
22	A	52	ASN	0	0.000	-0.002	20.970	0.023	0.023	0.000	0.000	0.000	0.000
23	A	53	ALA	0	0.063	0.032	23.222	0.028	0.028	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.037	0.036	15.873	0.114	0.114	0.000	0.000	0.000	0.000
25	A	55	ALA	0	-0.040	-0.044	18.652	0.477	0.477	0.000	0.000	0.000	0.000
26	A	56	ASP	-1	-0.923	-0.952	19.687	12.159	12.159	0.000	0.000	0.000	0.000
27	A	57	THR	0	-0.013	-0.015	20.505	-0.187	-0.187	0.000	0.000	0.000	0.000
28	A	58	VAL	0	-0.093	-0.043	15.140	0.301	0.301	0.000	0.000	0.000	0.000
29	A	59	GLY	0	0.026	0.024	18.133	0.309	0.309	0.000	0.000	0.000	0.000
30	A	60	ILE	0	-0.075	-0.037	14.962	0.340	0.340	0.000	0.000	0.000	0.000
31	A	61	ALA	0	0.052	0.029	18.864	-0.642	-0.642	0.000	0.000	0.000	0.000
32	A	62	PRO	0	0.105	0.028	18.992	0.956	0.956	0.000	0.000	0.000	0.000
33	A	63	SER	0	0.010	0.016	19.281	0.696	0.696	0.000	0.000	0.000	0.000
34	A	64	THR	0	-0.021	-0.024	15.433	0.914	0.914	0.000	0.000	0.000	0.000
35	A	65	CYS	0	-0.015	0.008	14.609	1.850	1.850	0.000	0.000	0.000	0.000
36	A	66	HIS	0	0.018	0.010	14.576	1.054	1.054	0.000	0.000	0.000	0.000
37	A	67	GLY	0	-0.001	-0.001	14.167	0.747	0.747	0.000	0.000	0.000	0.000
38	A	68	ARG	1	0.826	0.903	8.822	-24.624	-24.624	0.000	0.000	0.000	0.000
39	A	69	VAL	0	0.034	0.020	9.898	2.678	2.678	0.000	0.000	0.000	0.000
40	A	70	ARG	1	0.842	0.914	11.165	-20.455	-20.455	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.895	0.914	5.384	-39.642	-39.642	0.000	0.000	0.000	0.000
42	A	72	LEU	0	-0.006	-0.007	5.931	4.094	4.094	0.000	0.000	0.000	0.000
43	A	73	VAL	0	-0.031	-0.017	7.692	1.567	1.567	0.000	0.000	0.000	0.000
44	A	74	ASP	-1	-0.867	-0.921	8.966	25.165	25.165	0.000	0.000	0.000	0.000
45	A	75	LEU	0	-0.057	-0.026	2.698	-6.484	-4.230	0.455	-1.182	-1.526	0.015
46	A	76	GLY	0	-0.039	-0.010	5.688	3.174	3.174	0.000	0.000	0.000	0.000
47	A	77	VAL	0	-0.043	-0.025	4.242	-2.254	-1.984	0.001	-0.052	-0.218	0.000
48	A	78	ILE	0	-0.020	0.002	6.912	-3.535	-3.535	0.000	0.000	0.000	0.000
49	A	79	ARG	1	0.928	0.958	8.672	-31.225	-31.225	0.000	0.000	0.000	0.000
50	A	80	GLY	0	0.015	0.004	12.608	-0.907	-0.907	0.000	0.000	0.000	0.000
51	A	81	PHE	0	-0.013	0.002	14.498	0.394	0.394	0.000	0.000	0.000	0.000
52	A	82	TYR	0	0.000	-0.012	16.884	-0.223	-0.223	0.000	0.000	0.000	0.000
53	A	83	THR	0	-0.029	-0.014	21.204	-0.127	-0.127	0.000	0.000	0.000	0.000
54	A	84	ASP	-1	-0.895	-0.944	24.819	11.878	11.878	0.000	0.000	0.000	0.000
55	A	85	ILE	0	-0.051	-0.036	26.570	-0.394	-0.394	0.000	0.000	0.000	0.000
56	A	86	ASP	-1	-0.819	-0.933	29.739	8.899	8.899	0.000	0.000	0.000	0.000
57	A	87	PRO	0	-0.013	0.005	31.570	0.196	0.196	0.000	0.000	0.000	0.000
58	A	88	VAL	0	0.029	0.020	30.514	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	89	ALA	0	0.028	0.026	33.459	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	90	VAL	0	-0.079	0.000	35.243	-0.317	-0.317	0.000	0.000	0.000	0.000
61	A	91	GLY	0	0.001	-0.024	35.913	0.146	0.146	0.000	0.000	0.000	0.000
62	A	92	LEU	0	-0.176	-0.101	32.636	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	93	PRO	0	0.036	0.017	35.487	0.169	0.169	0.000	0.000	0.000	0.000
64	A	94	LEU	0	-0.031	0.008	37.580	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	95	GLN	0	0.053	0.024	30.406	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	96	ALA	0	-0.030	-0.019	32.990	-0.246	-0.246	0.000	0.000	0.000	0.000
67	A	97	MET	0	0.023	0.023	26.968	0.468	0.468	0.000	0.000	0.000	0.000
68	A	98	ILE	0	-0.023	-0.025	31.110	-0.379	-0.379	0.000	0.000	0.000	0.000
69	A	99	SER	0	-0.042	-0.026	30.675	0.319	0.319	0.000	0.000	0.000	0.000
70	A	100	VAL	0	0.034	0.004	30.279	-0.365	-0.365	0.000	0.000	0.000	0.000
71	A	101	ASN	0	-0.031	-0.019	30.705	0.292	0.292	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.030	0.018	28.656	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	103	GLN	0	0.055	0.019	32.914	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	104	SER	0	0.005	-0.024	33.166	0.348	0.348	0.000	0.000	0.000	0.000
75	A	105	SER	0	-0.020	0.002	32.808	0.262	0.262	0.000	0.000	0.000	0.000
76	A	106	ALA	0	-0.009	-0.014	32.296	0.174	0.174	0.000	0.000	0.000	0.000
77	A	107	ARG	1	0.898	0.924	28.362	-9.968	-9.968	0.000	0.000	0.000	0.000
78	A	108	GLY	0	0.011	0.014	27.049	0.491	0.491	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.922	0.965	26.432	-9.551	-9.551	0.000	0.000	0.000	0.000
80	A	110	ILE	0	0.038	0.030	23.304	0.214	0.214	0.000	0.000	0.000	0.000
81	A	111	ARG	1	0.913	0.936	18.706	-15.831	-15.831	0.000	0.000	0.000	0.000
82	A	112	SER	0	-0.001	-0.018	22.799	0.472	0.472	0.000	0.000	0.000	0.000
83	A	113	PHE	0	0.008	0.017	25.377	0.185	0.185	0.000	0.000	0.000	0.000
84	A	114	ILE	0	0.058	0.025	21.854	0.005	0.005	0.000	0.000	0.000	0.000
85	A	115	GLN	0	0.018	0.029	19.437	0.290	0.290	0.000	0.000	0.000	0.000
86	A	116	GLN	0	-0.008	-0.023	23.597	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	117	ILE	0	0.023	0.022	26.101	-0.255	-0.255	0.000	0.000	0.000	0.000
88	A	118	ARG	1	0.976	0.991	17.827	-16.358	-16.358	0.000	0.000	0.000	0.000
89	A	119	ARG	1	0.871	0.948	24.706	-11.769	-11.769	0.000	0.000	0.000	0.000
90	A	120	LYS	1	0.834	0.934	26.577	-10.851	-10.851	0.000	0.000	0.000	0.000
91	A	121	ARG	1	0.847	0.887	28.462	-8.867	-8.867	0.000	0.000	0.000	0.000
92	A	122	GLN	0	0.042	0.021	29.783	0.385	0.385	0.000	0.000	0.000	0.000
93	A	123	VAL	0	-0.036	-0.004	25.534	0.024	0.024	0.000	0.000	0.000	0.000
94	A	124	MET	0	-0.041	0.003	25.495	0.072	0.072	0.000	0.000	0.000	0.000
95	A	125	ASP	-1	-0.805	-0.884	22.655	14.400	14.400	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.065	-0.045	21.831	-0.549	-0.549	0.000	0.000	0.000	0.000
97	A	127	TYR	0	-0.061	-0.034	21.234	0.895	0.895	0.000	0.000	0.000	0.000
98	A	128	PHE	0	0.012	-0.002	19.564	-0.491	-0.491	0.000	0.000	0.000	0.000
99	A	129	LEU	0	0.004	-0.003	21.830	0.480	0.480	0.000	0.000	0.000	0.000
100	A	130	ALA	0	-0.005	0.003	22.947	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	131	GLY	0	0.009	-0.011	24.873	-0.212	-0.212	0.000	0.000	0.000	0.000
102	A	132	ALA	0	-0.016	-0.003	28.540	0.020	0.020	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.867	-0.919	29.703	9.932	9.932	0.000	0.000	0.000	0.000
104	A	134	ASP	-1	-0.796	-0.851	27.435	11.286	11.286	0.000	0.000	0.000	0.000
105	A	135	PHE	0	-0.042	-0.040	25.159	0.739	0.739	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.017	0.017	26.016	-0.566	-0.566	0.000	0.000	0.000	0.000
107	A	137	LEU	0	-0.041	-0.013	26.086	0.574	0.574	0.000	0.000	0.000	0.000
108	A	138	HIS	0	0.024	0.005	25.951	-0.906	-0.906	0.000	0.000	0.000	0.000
109	A	139	VAL	0	-0.032	-0.019	27.733	0.264	0.264	0.000	0.000	0.000	0.000
110	A	140	ALA	0	0.057	0.028	30.500	-0.198	-0.198	0.000	0.000	0.000	0.000
111	A	141	ALA	0	-0.039	-0.034	32.625	0.009	0.009	0.000	0.000	0.000	0.000
112	A	142	ARG	1	0.846	0.922	36.040	-8.047	-8.047	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.770	-0.887	39.042	7.478	7.478	0.000	0.000	0.000	0.000
114	A	144	THR	0	0.049	0.002	40.542	0.206	0.206	0.000	0.000	0.000	0.000
115	A	145	GLU	-1	-0.822	-0.902	42.111	7.110	7.110	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.776	-0.830	37.321	8.721	8.721	0.000	0.000	0.000	0.000
117	A	147	LEU	0	0.032	0.019	35.873	0.181	0.181	0.000	0.000	0.000	0.000
118	A	148	ARG	1	0.863	0.921	38.130	-6.886	-6.886	0.000	0.000	0.000	0.000
119	A	149	SER	0	-0.015	-0.021	39.625	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	150	PHE	0	-0.026	-0.010	30.887	0.141	0.141	0.000	0.000	0.000	0.000
121	A	151	VAL	0	0.020	0.001	36.037	0.150	0.150	0.000	0.000	0.000	0.000
122	A	152	VAL	0	-0.028	-0.007	37.330	0.029	0.029	0.000	0.000	0.000	0.000
123	A	153	GLU	-1	-0.887	-0.964	37.966	8.004	8.004	0.000	0.000	0.000	0.000
124	A	154	ASN	0	-0.124	-0.077	32.921	0.336	0.336	0.000	0.000	0.000	0.000
125	A	155	LEU	0	-0.035	-0.005	31.847	0.297	0.297	0.000	0.000	0.000	0.000
126	A	156	ASN	0	0.012	-0.005	35.568	0.053	0.053	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.058	-0.004	38.548	-0.196	-0.196	0.000	0.000	0.000	0.000
128	A	158	ASP	-1	-0.839	-0.914	33.867	9.627	9.627	0.000	0.000	0.000	0.000
129	A	159	ALA	0	-0.117	-0.066	35.595	-0.174	-0.174	0.000	0.000	0.000	0.000
130	A	160	ASP	-1	-0.986	-1.008	33.615	9.721	9.721	0.000	0.000	0.000	0.000
131	A	161	VAL	0	-0.056	-0.020	35.342	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.018	0.000	36.145	-0.302	-0.302	0.000	0.000	0.000	0.000
133	A	163	GLY	0	0.059	0.028	35.325	0.355	0.355	0.000	0.000	0.000	0.000
134	A	164	THR	0	-0.031	-0.002	35.223	-0.434	-0.434	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.039	-0.016	35.104	0.362	0.362	0.000	0.000	0.000	0.000
136	A	166	THR	0	-0.027	-0.010	34.543	-0.204	-0.204	0.000	0.000	0.000	0.000
137	A	167	SER	0	0.030	0.000	35.487	0.139	0.139	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.030	-0.013	30.272	0.011	0.011	0.000	0.000	0.000	0.000
139	A	169	ILE	0	-0.045	-0.019	34.969	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	170	PHE	0	0.001	-0.014	32.170	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	171	GLU	-1	-0.950	-0.961	26.517	12.060	12.060	0.000	0.000	0.000	0.000
142	A	172	HIS	0	-0.011	-0.009	28.792	-0.200	-0.200	0.000	0.000	0.000	0.000
143	A	173	LEU	0	0.124	0.070	21.449	0.422	0.422	0.000	0.000	0.000	0.000
144	A	174	ARG	1	0.911	0.960	22.697	-12.621	-12.621	0.000	0.000	0.000	0.000
145	A	175	GLY	0	0.025	0.010	22.922	0.445	0.445	0.000	0.000	0.000	0.000
146	A	176	ALA	0	-0.071	-0.043	21.592	-0.464	-0.464	0.000	0.000	0.000	0.000
147	A	177	ALA	0	0.025	0.016	20.368	0.551	0.551	0.000	0.000	0.000	0.000
148	A	178	PRO	0	-0.002	0.009	15.162	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:GLU)