FMO DATABASE

FMODB ID: 377ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1195208.073028
FMO2-HF: Nuclear repulsion	1138230.376792
FMO2-HF: Total energy	-56977.696236
FMO2-MP2: Total energy	-57144.420276

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.
-41.904	-37.033	1.358	-2.662	-3.566	0.03

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 : -0.919 / q_NPA : -0.974

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	-0.744	-0.848	3.871	25.754	27.112	-0.010	-0.567	-0.780	0.002
4	A	34	GLU	-1	-0.850	-0.939	6.248	19.477	19.477	0.000	0.000	0.000	0.000
5	A	35	VAL	0	0.008	0.007	9.799	-1.195	-1.195	0.000	0.000	0.000	0.000
6	A	36	ASP	-1	-0.757	-0.868	5.848	36.794	36.794	0.000	0.000	0.000	0.000
7	A	37	ARG	1	0.867	0.921	6.535	-31.125	-31.125	0.000	0.000	0.000	0.000
8	A	38	ARG	1	0.794	0.896	10.248	-19.094	-19.094	0.000	0.000	0.000	0.000
9	A	39	ILE	0	0.008	0.000	11.427	-1.032	-1.032	0.000	0.000	0.000	0.000
10	A	40	LEU	0	0.000	-0.008	7.327	-0.828	-0.828	0.000	0.000	0.000	0.000
11	A	41	SER	0	-0.026	-0.008	11.980	-1.254	-1.254	0.000	0.000	0.000	0.000
12	A	42	LEU	0	0.006	-0.003	14.830	-0.965	-0.965	0.000	0.000	0.000	0.000
13	A	43	LEU	0	-0.016	-0.017	13.648	-0.642	-0.642	0.000	0.000	0.000	0.000
14	A	44	HIS	0	-0.061	-0.024	15.260	0.509	0.509	0.000	0.000	0.000	0.000
15	A	45	GLY	0	-0.041	-0.015	17.040	-0.737	-0.737	0.000	0.000	0.000	0.000
16	A	46	ASP	-1	-0.829	-0.931	19.698	12.441	12.441	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.008	0.008	18.913	0.457	0.457	0.000	0.000	0.000	0.000
18	A	48	ARG	1	0.866	0.925	19.959	-12.436	-12.436	0.000	0.000	0.000	0.000
19	A	49	MET	0	0.008	0.041	20.021	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	50	PRO	0	-0.004	-0.005	21.057	0.491	0.491	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.009	-0.008	17.666	-0.295	-0.295	0.000	0.000	0.000	0.000
22	A	52	ASN	0	0.006	-0.010	20.535	0.124	0.124	0.000	0.000	0.000	0.000
23	A	53	ALA	0	0.054	0.035	23.043	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.031	0.023	15.819	0.093	0.093	0.000	0.000	0.000	0.000
25	A	55	ALA	0	-0.030	-0.036	18.414	0.415	0.415	0.000	0.000	0.000	0.000
26	A	56	ASP	-1	-0.926	-0.952	19.462	12.293	12.293	0.000	0.000	0.000	0.000
27	A	57	THR	0	-0.002	-0.015	20.465	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	58	VAL	0	-0.068	-0.029	15.037	0.369	0.369	0.000	0.000	0.000	0.000
29	A	59	GLY	0	0.004	0.025	17.594	0.427	0.427	0.000	0.000	0.000	0.000
30	A	60	ILE	0	-0.070	-0.040	15.001	0.280	0.280	0.000	0.000	0.000	0.000
31	A	61	ALA	0	0.064	0.033	18.932	-0.527	-0.527	0.000	0.000	0.000	0.000
32	A	62	PRO	0	0.081	0.024	18.666	0.974	0.974	0.000	0.000	0.000	0.000
33	A	63	SER	0	0.002	0.015	18.790	0.751	0.751	0.000	0.000	0.000	0.000
34	A	64	THR	0	-0.021	-0.028	14.922	0.970	0.970	0.000	0.000	0.000	0.000
35	A	65	CYS	0	-0.011	0.014	14.077	1.842	1.842	0.000	0.000	0.000	0.000
36	A	66	HIS	0	0.009	0.003	14.250	1.292	1.292	0.000	0.000	0.000	0.000
37	A	67	GLY	0	0.013	0.007	13.957	0.817	0.817	0.000	0.000	0.000	0.000
38	A	68	ARG	1	0.848	0.916	8.848	-24.332	-24.332	0.000	0.000	0.000	0.000
39	A	69	VAL	0	0.024	0.011	9.811	2.543	2.543	0.000	0.000	0.000	0.000
40	A	70	ARG	1	0.844	0.917	11.136	-20.941	-20.941	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.907	0.924	4.965	-41.396	-41.396	0.000	0.000	0.000	0.000
42	A	72	LEU	0	-0.008	-0.010	5.502	4.887	4.887	0.000	0.000	0.000	0.000
43	A	73	VAL	0	-0.011	0.006	7.502	1.044	1.044	0.000	0.000	0.000	0.000
44	A	74	ASP	-1	-0.871	-0.928	8.610	26.128	26.128	0.000	0.000	0.000	0.000
45	A	75	LEU	0	-0.049	-0.022	2.468	-8.782	-5.629	1.367	-2.023	-2.498	0.028
46	A	76	GLY	0	-0.055	-0.025	5.638	1.986	2.023	-0.001	0.001	-0.036	0.000
47	A	77	VAL	0	-0.044	-0.026	4.070	-2.518	-2.195	0.002	-0.073	-0.252	0.000
48	A	78	ILE	0	-0.021	-0.003	6.970	-3.677	-3.677	0.000	0.000	0.000	0.000
49	A	79	ARG	1	0.935	0.961	8.171	-32.439	-32.439	0.000	0.000	0.000	0.000
50	A	80	GLY	0	-0.002	0.000	12.318	-1.193	-1.193	0.000	0.000	0.000	0.000
51	A	81	PHE	0	-0.001	0.008	14.543	0.541	0.541	0.000	0.000	0.000	0.000
52	A	82	TYR	0	0.008	-0.001	16.225	-0.341	-0.341	0.000	0.000	0.000	0.000
53	A	83	THR	0	-0.062	-0.048	21.052	-0.243	-0.243	0.000	0.000	0.000	0.000
54	A	84	ASP	-1	-0.851	-0.917	24.590	11.926	11.926	0.000	0.000	0.000	0.000
55	A	85	ILE	0	-0.064	-0.037	26.640	-0.420	-0.420	0.000	0.000	0.000	0.000
56	A	86	ASP	-1	-0.832	-0.921	29.568	8.909	8.909	0.000	0.000	0.000	0.000
57	A	87	PRO	0	0.005	0.014	31.255	0.251	0.251	0.000	0.000	0.000	0.000
58	A	88	VAL	0	-0.006	-0.015	30.199	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	89	ALA	0	0.021	0.014	33.167	-0.168	-0.168	0.000	0.000	0.000	0.000
60	A	90	VAL	0	-0.072	-0.023	35.062	-0.318	-0.318	0.000	0.000	0.000	0.000
61	A	91	GLY	0	-0.006	-0.016	35.620	0.164	0.164	0.000	0.000	0.000	0.000
62	A	92	LEU	0	-0.133	-0.065	32.297	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	93	PRO	0	0.068	0.034	35.120	0.175	0.175	0.000	0.000	0.000	0.000
64	A	94	LEU	0	-0.045	-0.003	37.266	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	95	GLN	0	0.022	0.001	30.245	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	96	ALA	0	-0.032	-0.018	32.731	-0.288	-0.288	0.000	0.000	0.000	0.000
67	A	97	MET	0	0.021	0.024	26.678	0.497	0.497	0.000	0.000	0.000	0.000
68	A	98	ILE	0	-0.013	-0.010	30.744	-0.413	-0.413	0.000	0.000	0.000	0.000
69	A	99	SER	0	-0.048	-0.030	30.516	0.317	0.317	0.000	0.000	0.000	0.000
70	A	100	VAL	0	0.031	0.007	29.978	-0.320	-0.320	0.000	0.000	0.000	0.000
71	A	101	ASN	0	0.003	0.010	30.639	0.287	0.287	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.025	0.007	28.488	-0.222	-0.222	0.000	0.000	0.000	0.000
73	A	103	GLN	0	0.003	0.002	32.780	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	104	SER	0	-0.001	-0.027	33.309	0.344	0.344	0.000	0.000	0.000	0.000
75	A	105	SER	0	-0.011	0.008	33.033	0.237	0.237	0.000	0.000	0.000	0.000
76	A	106	ALA	0	0.024	0.006	32.581	0.258	0.258	0.000	0.000	0.000	0.000
77	A	107	ARG	1	0.834	0.894	28.903	-9.917	-9.917	0.000	0.000	0.000	0.000
78	A	108	GLY	0	0.015	0.016	27.507	0.497	0.497	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.829	0.909	26.949	-9.544	-9.544	0.000	0.000	0.000	0.000
80	A	110	ILE	0	0.027	0.031	23.544	0.316	0.316	0.000	0.000	0.000	0.000
81	A	111	ARG	1	0.913	0.945	18.597	-15.906	-15.906	0.000	0.000	0.000	0.000
82	A	112	SER	0	0.022	-0.012	22.736	0.444	0.444	0.000	0.000	0.000	0.000
83	A	113	PHE	0	0.024	0.019	25.117	0.052	0.052	0.000	0.000	0.000	0.000
84	A	114	ILE	0	0.070	0.032	21.683	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	115	GLN	0	-0.015	0.005	19.607	0.533	0.533	0.000	0.000	0.000	0.000
86	A	116	GLN	0	-0.039	-0.019	23.355	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	117	ILE	0	0.019	0.025	25.849	-0.235	-0.235	0.000	0.000	0.000	0.000
88	A	118	ARG	1	0.993	0.990	17.782	-16.307	-16.307	0.000	0.000	0.000	0.000
89	A	119	ARG	1	0.830	0.935	24.603	-11.867	-11.867	0.000	0.000	0.000	0.000
90	A	120	LYS	1	0.884	0.943	26.695	-10.964	-10.964	0.000	0.000	0.000	0.000
91	A	121	ARG	1	0.847	0.891	28.851	-8.832	-8.832	0.000	0.000	0.000	0.000
92	A	122	GLN	0	0.036	0.015	30.098	0.347	0.347	0.000	0.000	0.000	0.000
93	A	123	VAL	0	-0.042	-0.010	25.533	0.020	0.020	0.000	0.000	0.000	0.000
94	A	124	MET	0	-0.045	0.002	25.531	0.229	0.229	0.000	0.000	0.000	0.000
95	A	125	ASP	-1	-0.806	-0.878	22.445	14.455	14.455	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.067	-0.056	21.707	-0.578	-0.578	0.000	0.000	0.000	0.000
97	A	127	TYR	0	-0.044	-0.036	20.656	0.987	0.987	0.000	0.000	0.000	0.000
98	A	128	PHE	0	0.009	-0.007	19.216	-0.548	-0.548	0.000	0.000	0.000	0.000
99	A	129	LEU	0	-0.006	-0.004	22.071	0.426	0.426	0.000	0.000	0.000	0.000
100	A	130	ALA	0	-0.013	0.004	23.420	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	131	GLY	0	0.001	-0.009	25.172	-0.274	-0.274	0.000	0.000	0.000	0.000
102	A	132	ALA	0	-0.008	-0.002	28.799	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.860	-0.898	29.906	9.811	9.811	0.000	0.000	0.000	0.000
104	A	134	ASP	-1	-0.790	-0.860	27.231	11.341	11.341	0.000	0.000	0.000	0.000
105	A	135	PHE	0	-0.043	-0.047	24.823	0.765	0.765	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.030	0.017	25.835	-0.563	-0.563	0.000	0.000	0.000	0.000
107	A	137	LEU	0	-0.036	-0.011	25.791	0.613	0.613	0.000	0.000	0.000	0.000
108	A	138	HIS	0	0.019	0.005	25.738	-0.902	-0.902	0.000	0.000	0.000	0.000
109	A	139	VAL	0	-0.043	-0.034	27.759	0.204	0.204	0.000	0.000	0.000	0.000
110	A	140	ALA	0	0.060	0.031	30.403	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	141	ALA	0	-0.014	-0.011	32.485	0.048	0.048	0.000	0.000	0.000	0.000
112	A	142	ARG	1	0.814	0.895	35.827	-8.047	-8.047	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.780	-0.884	38.872	7.491	7.491	0.000	0.000	0.000	0.000
114	A	144	THR	0	0.061	0.005	40.398	0.197	0.197	0.000	0.000	0.000	0.000
115	A	145	GLU	-1	-0.798	-0.876	41.826	7.139	7.139	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.781	-0.828	37.238	8.732	8.732	0.000	0.000	0.000	0.000
117	A	147	LEU	0	0.034	0.024	35.672	0.243	0.243	0.000	0.000	0.000	0.000
118	A	148	ARG	1	0.829	0.900	37.940	-6.902	-6.902	0.000	0.000	0.000	0.000
119	A	149	SER	0	-0.022	-0.025	39.156	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	150	PHE	0	-0.021	-0.003	30.643	0.154	0.154	0.000	0.000	0.000	0.000
121	A	151	VAL	0	0.021	0.003	35.714	0.153	0.153	0.000	0.000	0.000	0.000
122	A	152	VAL	0	-0.040	-0.017	37.167	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	153	GLU	-1	-0.867	-0.960	37.454	8.115	8.115	0.000	0.000	0.000	0.000
124	A	154	ASN	0	-0.118	-0.071	32.609	0.372	0.372	0.000	0.000	0.000	0.000
125	A	155	LEU	0	-0.030	0.001	31.706	0.364	0.364	0.000	0.000	0.000	0.000
126	A	156	ASN	0	0.001	-0.004	35.340	0.045	0.045	0.000	0.000	0.000	0.000
127	A	157	ALA	0	0.001	0.012	37.762	-0.240	-0.240	0.000	0.000	0.000	0.000
128	A	158	ASP	-1	-0.834	-0.909	33.250	9.720	9.720	0.000	0.000	0.000	0.000
129	A	159	ALA	0	-0.043	-0.023	35.575	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	160	ASP	-1	-0.945	-0.982	33.520	9.575	9.575	0.000	0.000	0.000	0.000
131	A	161	VAL	0	-0.050	-0.040	35.224	-0.311	-0.311	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.012	0.003	36.241	-0.290	-0.290	0.000	0.000	0.000	0.000
133	A	163	GLY	0	0.056	0.023	34.966	0.362	0.362	0.000	0.000	0.000	0.000
134	A	164	THR	0	-0.043	-0.010	34.735	-0.434	-0.434	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.026	-0.016	34.869	0.365	0.365	0.000	0.000	0.000	0.000
136	A	166	THR	0	-0.045	-0.022	34.293	-0.215	-0.215	0.000	0.000	0.000	0.000
137	A	167	SER	0	0.013	-0.001	35.153	0.172	0.172	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.033	-0.004	30.304	0.016	0.016	0.000	0.000	0.000	0.000
139	A	169	ILE	0	-0.033	-0.023	34.963	-0.286	-0.286	0.000	0.000	0.000	0.000
140	A	170	PHE	0	-0.007	-0.012	32.491	-0.182	-0.182	0.000	0.000	0.000	0.000
141	A	171	GLU	-1	-0.896	-0.946	26.898	12.065	12.065	0.000	0.000	0.000	0.000
142	A	172	HIS	0	-0.015	-0.008	28.363	-0.391	-0.391	0.000	0.000	0.000	0.000
143	A	173	LEU	0	0.077	0.055	21.604	0.389	0.389	0.000	0.000	0.000	0.000
144	A	174	ARG	1	0.886	0.939	22.628	-12.623	-12.623	0.000	0.000	0.000	0.000
145	A	175	GLY	0	0.039	0.017	22.773	0.528	0.528	0.000	0.000	0.000	0.000
146	A	176	ALA	0	-0.059	-0.029	21.791	-0.542	-0.542	0.000	0.000	0.000	0.000
147	A	177	ALA	0	0.034	0.026	19.839	0.440	0.440	0.000	0.000	0.000	0.000
148	A	178	PRO	0	-0.003	0.011	15.158	-0.171	-0.171	0.000	0.000	0.000	0.000

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