FMO DATABASE

FMODB ID: VRY71

Calculation Name: 4CZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CZD

Chain ID: A

ChEMBL ID:

UniProt ID: B8J364

Base Structure: X-ray

Registration Date: 2023-03-14

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	-1134147.534803
FMO2-HF: Nuclear repulsion	1077401.535274
FMO2-HF: Total energy	-56745.99953
FMO2-MP2: Total energy	-56912.334414

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:22:ASP)

Summations of interaction energy for fragment #1(A:22:ASP)

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.
-91.479	-87.853	0.132	-1.587	-2.172	0.006

Interaction energy analysis for fragmet #1(A:22:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.940 / q_NPA : -0.966

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	24	ASP	-1	-0.723	-0.816	3.886	33.319	35.378	-0.019	-0.966	-1.074	0.004
4	A	25	SER	0	0.000	-0.027	6.975	-1.042	-1.042	0.000	0.000	0.000	0.000
5	A	26	MET	0	0.026	0.045	9.537	-1.939	-1.939	0.000	0.000	0.000	0.000
6	A	27	ASP	-1	-0.761	-0.889	7.620	32.595	32.595	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.782	0.878	3.920	-48.112	-47.944	0.000	-0.023	-0.145	0.000
8	A	29	GLN	0	0.015	0.002	9.690	-2.773	-2.773	0.000	0.000	0.000	0.000
9	A	30	LEU	0	0.015	0.014	12.114	-1.530	-1.530	0.000	0.000	0.000	0.000
10	A	31	LEU	0	-0.017	-0.035	8.223	-1.436	-1.436	0.000	0.000	0.000	0.000
11	A	32	ASP	-1	-0.944	-0.942	12.398	16.942	16.942	0.000	0.000	0.000	0.000
12	A	33	ILE	0	-0.009	-0.002	14.565	-1.411	-1.411	0.000	0.000	0.000	0.000
13	A	34	ILE	0	-0.035	-0.036	13.672	-0.860	-0.860	0.000	0.000	0.000	0.000
14	A	35	GLN	0	-0.102	-0.044	12.627	-0.666	-0.666	0.000	0.000	0.000	0.000
15	A	36	THR	0	-0.050	-0.017	16.696	-0.957	-0.957	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.001	-0.014	19.907	-0.797	-0.797	0.000	0.000	0.000	0.000
17	A	38	PHE	0	-0.025	0.000	18.634	0.310	0.310	0.000	0.000	0.000	0.000
18	A	39	PRO	0	-0.010	-0.005	20.994	-0.534	-0.534	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.011	0.002	24.156	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	41	SER	0	-0.010	-0.024	27.072	-0.348	-0.348	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.004	-0.006	27.911	0.233	0.233	0.000	0.000	0.000	0.000
22	A	43	ARG	1	0.855	0.919	27.229	-11.116	-11.116	0.000	0.000	0.000	0.000
23	A	44	PRO	0	0.026	0.029	22.944	0.196	0.196	0.000	0.000	0.000	0.000
24	A	45	TYR	0	0.056	0.006	18.164	0.606	0.606	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.058	0.040	21.841	0.456	0.456	0.000	0.000	0.000	0.000
26	A	47	GLU	-1	-0.860	-0.912	24.382	12.164	12.164	0.000	0.000	0.000	0.000
27	A	48	LEU	0	-0.028	-0.021	17.916	0.166	0.166	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.045	0.025	20.436	0.479	0.479	0.000	0.000	0.000	0.000
29	A	50	GLN	0	-0.046	-0.039	21.436	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	51	ARG	1	0.841	0.927	21.493	-13.651	-13.651	0.000	0.000	0.000	0.000
31	A	52	LEU	0	-0.039	-0.026	15.832	0.247	0.247	0.000	0.000	0.000	0.000
32	A	53	GLY	0	-0.003	0.022	18.532	0.545	0.545	0.000	0.000	0.000	0.000
33	A	54	LEU	0	-0.050	-0.039	15.547	0.635	0.635	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.811	-0.909	19.801	13.832	13.832	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.813	-0.910	20.222	12.893	12.893	0.000	0.000	0.000	0.000
36	A	57	GLN	0	-0.063	-0.046	20.197	-0.267	-0.267	0.000	0.000	0.000	0.000
37	A	58	GLU	-1	-0.771	-0.879	14.812	21.839	21.839	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.007	0.009	16.104	1.346	1.346	0.000	0.000	0.000	0.000
39	A	60	LEU	0	-0.030	-0.024	16.051	0.771	0.771	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.834	-0.911	15.878	17.640	17.640	0.000	0.000	0.000	0.000
41	A	62	ARG	1	0.788	0.855	10.300	-26.328	-26.328	0.000	0.000	0.000	0.000
42	A	63	VAL	0	-0.017	-0.007	11.613	1.419	1.419	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.828	0.912	13.155	-15.548	-15.548	0.000	0.000	0.000	0.000
44	A	65	GLY	0	0.049	0.026	11.262	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	66	LEU	0	0.025	-0.002	6.871	1.412	1.412	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.920	0.984	9.369	-17.768	-17.768	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.014	-0.004	12.025	-0.551	-0.551	0.000	0.000	0.000	0.000
48	A	69	ARG	1	0.859	0.905	2.701	-55.675	-54.359	0.151	-0.577	-0.891	0.002
49	A	70	LYS	1	0.871	0.937	8.055	-19.256	-19.256	0.000	0.000	0.000	0.000
50	A	71	ILE	0	0.006	0.030	3.834	-0.700	-0.617	0.000	-0.021	-0.062	0.000
51	A	72	ILE	0	-0.028	-0.001	8.007	-1.601	-1.601	0.000	0.000	0.000	0.000
52	A	73	ARG	1	0.970	0.976	11.581	-16.749	-16.749	0.000	0.000	0.000	0.000
53	A	74	ARG	1	0.853	0.895	14.048	-13.746	-13.746	0.000	0.000	0.000	0.000
54	A	75	LEU	0	0.020	0.021	16.727	0.460	0.460	0.000	0.000	0.000	0.000
55	A	76	GLY	0	0.015	-0.002	18.504	-0.473	-0.473	0.000	0.000	0.000	0.000
56	A	77	ALA	0	0.029	0.037	22.076	0.186	0.186	0.000	0.000	0.000	0.000
57	A	78	ASN	0	0.017	0.006	20.327	0.120	0.120	0.000	0.000	0.000	0.000
58	A	79	PHE	0	0.052	0.026	24.527	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	80	GLN	0	0.018	0.018	27.747	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	81	SER	0	0.056	0.002	30.074	-0.223	-0.223	0.000	0.000	0.000	0.000
61	A	82	ALA	0	0.088	0.047	32.462	-0.201	-0.201	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.882	0.932	33.469	-8.808	-8.808	0.000	0.000	0.000	0.000
63	A	84	LEU	0	-0.036	-0.007	31.904	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	85	GLY	0	0.009	0.017	35.964	-0.126	-0.126	0.000	0.000	0.000	0.000
65	A	86	PHE	0	-0.016	0.008	35.245	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	87	VAL	0	-0.039	-0.020	36.962	0.089	0.089	0.000	0.000	0.000	0.000
67	A	88	SER	0	0.011	-0.006	33.223	0.055	0.055	0.000	0.000	0.000	0.000
68	A	89	THR	0	-0.038	-0.023	36.312	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.012	0.026	34.419	0.246	0.246	0.000	0.000	0.000	0.000
70	A	91	CYS	0	-0.023	-0.001	37.141	-0.265	-0.265	0.000	0.000	0.000	0.000
71	A	92	ALA	0	0.018	0.011	38.536	0.183	0.183	0.000	0.000	0.000	0.000
72	A	93	ALA	0	0.032	0.018	40.995	-0.196	-0.196	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.922	0.975	42.706	-6.114	-6.114	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.004	-0.003	42.467	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	96	PRO	0	0.012	0.031	44.788	0.079	0.079	0.000	0.000	0.000	0.000
76	A	97	GLN	0	0.040	-0.014	42.628	0.102	0.102	0.000	0.000	0.000	0.000
77	A	98	ASP	-1	-0.884	-0.939	46.133	6.155	6.155	0.000	0.000	0.000	0.000
78	A	99	LYS	1	0.920	0.958	47.242	-5.979	-5.979	0.000	0.000	0.000	0.000
79	A	100	MET	0	-0.038	-0.006	40.941	0.135	0.135	0.000	0.000	0.000	0.000
80	A	101	ASP	-1	-0.875	-0.944	41.487	7.325	7.325	0.000	0.000	0.000	0.000
81	A	102	ALA	0	-0.005	0.001	42.111	0.088	0.088	0.000	0.000	0.000	0.000
82	A	103	PHE	0	0.014	-0.009	40.985	0.078	0.078	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.010	-0.003	36.879	0.125	0.125	0.000	0.000	0.000	0.000
84	A	105	ALA	0	-0.015	0.002	38.375	0.195	0.195	0.000	0.000	0.000	0.000
85	A	106	GLU	-1	-0.831	-0.898	40.022	6.922	6.922	0.000	0.000	0.000	0.000
86	A	107	VAL	0	-0.004	0.005	36.776	0.052	0.052	0.000	0.000	0.000	0.000
87	A	108	ASN	0	0.015	-0.002	34.802	0.180	0.180	0.000	0.000	0.000	0.000
88	A	109	ALA	0	-0.024	0.015	35.758	0.164	0.164	0.000	0.000	0.000	0.000
89	A	110	LYS	1	0.771	0.868	37.860	-7.273	-7.273	0.000	0.000	0.000	0.000
90	A	111	PRO	0	0.023	-0.002	34.534	0.184	0.184	0.000	0.000	0.000	0.000
91	A	112	GLY	0	0.013	0.015	33.605	0.220	0.220	0.000	0.000	0.000	0.000
92	A	113	VAL	0	-0.033	-0.003	33.813	0.077	0.077	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.027	-0.019	28.811	0.055	0.055	0.000	0.000	0.000	0.000
94	A	115	HIS	0	-0.055	-0.020	25.519	0.085	0.085	0.000	0.000	0.000	0.000
95	A	116	ASN	0	0.044	-0.002	30.440	-0.335	-0.335	0.000	0.000	0.000	0.000
96	A	117	TYR	0	-0.036	-0.020	26.233	0.341	0.341	0.000	0.000	0.000	0.000
97	A	118	LEU	0	0.057	0.041	33.024	-0.212	-0.212	0.000	0.000	0.000	0.000
98	A	119	ARG	1	0.834	0.905	30.001	-8.915	-8.915	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.928	-0.966	35.904	7.896	7.896	0.000	0.000	0.000	0.000
100	A	121	HIS	0	0.003	0.002	37.852	0.014	0.014	0.000	0.000	0.000	0.000
101	A	122	ASP	-1	-0.875	-0.932	41.011	6.620	6.620	0.000	0.000	0.000	0.000
102	A	123	TYR	0	-0.037	-0.032	41.704	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	124	ASN	0	0.062	0.041	39.448	0.163	0.163	0.000	0.000	0.000	0.000
104	A	125	ILE	0	-0.004	0.021	37.820	0.244	0.244	0.000	0.000	0.000	0.000
105	A	126	TRP	0	-0.027	-0.043	35.334	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.024	0.000	34.371	0.241	0.241	0.000	0.000	0.000	0.000
107	A	128	THR	0	-0.018	0.001	31.261	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.005	0.006	34.253	0.028	0.028	0.000	0.000	0.000	0.000
109	A	130	ILE	0	-0.060	-0.038	31.380	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.010	-0.020	35.836	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	132	PRO	0	0.028	0.009	38.665	0.104	0.104	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.018	-0.006	40.428	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	134	ARG	1	0.882	0.921	39.442	-7.288	-7.288	0.000	0.000	0.000	0.000
114	A	135	GLU	-1	-0.835	-0.927	44.329	6.456	6.456	0.000	0.000	0.000	0.000
115	A	136	GLU	-1	-0.831	-0.884	43.483	6.896	6.896	0.000	0.000	0.000	0.000
116	A	137	THR	0	-0.051	-0.032	40.621	0.104	0.104	0.000	0.000	0.000	0.000
117	A	138	GLN	0	-0.042	-0.022	42.856	0.136	0.136	0.000	0.000	0.000	0.000
118	A	139	ALA	0	0.053	0.033	46.146	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	140	ILE	0	-0.026	-0.015	40.757	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.046	-0.035	41.353	0.016	0.016	0.000	0.000	0.000	0.000
121	A	142	ASP	-1	-0.816	-0.899	44.900	6.125	6.125	0.000	0.000	0.000	0.000
122	A	143	GLY	0	-0.007	-0.002	47.539	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	144	ILE	0	-0.002	-0.005	41.621	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	145	THR	0	-0.036	-0.024	45.965	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	146	GLN	0	-0.058	-0.017	48.673	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	147	ALA	0	-0.018	0.002	47.597	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.025	-0.025	45.379	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	149	GLY	0	-0.008	-0.006	48.847	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	150	VAL	0	-0.058	-0.022	45.793	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	151	PRO	0	0.003	0.008	47.889	0.067	0.067	0.000	0.000	0.000	0.000
131	A	152	ILE	0	-0.009	-0.005	42.635	0.128	0.128	0.000	0.000	0.000	0.000
132	A	153	LEU	0	-0.045	-0.013	43.616	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	154	ASN	0	0.042	0.017	42.455	0.365	0.365	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.034	-0.025	40.257	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	156	PRO	0	0.013	0.014	39.382	0.213	0.213	0.000	0.000	0.000	0.000
136	A	157	ALA	0	0.001	0.007	36.850	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	158	THR	0	-0.012	-0.017	38.816	0.004	0.004	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.924	0.956	38.994	-7.032	-7.032	0.000	0.000	0.000	0.000
139	A	160	LEU	0	0.017	0.020	31.349	0.070	0.070	0.000	0.000	0.000	0.000
140	A	161	PHE	0	0.021	0.004	33.860	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	162	LYS	1	0.968	0.969	26.038	-10.577	-10.577	0.000	0.000	0.000	0.000
142	A	163	ILE	0	0.026	0.017	26.810	-0.146	-0.146	0.000	0.000	0.000	0.000
143	A	164	ARG	1	0.833	0.915	20.129	-13.458	-13.458	0.000	0.000	0.000	0.000
144	A	165	VAL	0	-0.002	-0.012	21.815	-0.215	-0.215	0.000	0.000	0.000	0.000
145	A	166	ASP	-1	-0.827	-0.883	16.105	14.238	14.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ASP)