FMO DATABASE

FMODB ID: VQL31

Calculation Name: 4DT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DT4

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEM0

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1289279.488934
FMO2-HF: Nuclear repulsion	1228588.018878
FMO2-HF: Total energy	-60691.470056
FMO2-MP2: Total energy	-60867.610575

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:-10:HIS)

Summations of interaction energy for fragment #1(A:-10:HIS)

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.
-18.656	-9.251	1.387	-4.374	-6.417	0.008

Interaction energy analysis for fragmet #1(A:-10:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.025

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	-8	SER	0	-0.014	-0.010	3.076	-5.592	-1.154	0.192	-2.005	-2.625	0.010
4	A	-7	GLY	0	0.028	0.034	3.426	-3.036	-2.020	0.041	-0.414	-0.642	0.003
5	A	-6	LEU	0	-0.022	-0.009	3.245	-4.807	-2.500	0.221	-0.910	-1.618	0.007
6	A	-5	VAL	0	-0.011	-0.004	2.672	-6.121	-4.593	0.934	-1.042	-1.420	-0.012
7	A	-4	PRO	0	-0.010	-0.010	5.156	0.747	0.863	-0.001	-0.003	-0.112	0.000
8	A	-3	ARG	1	0.918	0.966	8.087	0.020	0.020	0.000	0.000	0.000	0.000
9	A	-2	GLY	0	-0.006	0.011	11.172	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	-1	SER	0	-0.009	-0.019	13.463	0.023	0.023	0.000	0.000	0.000	0.000
11	A	0	HIS	0	-0.022	-0.017	16.377	0.001	0.001	0.000	0.000	0.000	0.000
12	A	1	MET	0	0.059	0.040	19.133	0.022	0.022	0.000	0.000	0.000	0.000
13	A	2	SER	0	-0.032	-0.015	16.941	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	3	GLU	-1	-0.893	-0.956	13.356	-0.608	-0.608	0.000	0.000	0.000	0.000
15	A	4	SER	0	-0.056	-0.024	15.697	0.006	0.006	0.000	0.000	0.000	0.000
16	A	5	VAL	0	-0.001	0.001	18.081	0.025	0.025	0.000	0.000	0.000	0.000
17	A	6	GLN	0	-0.033	-0.023	15.691	0.111	0.111	0.000	0.000	0.000	0.000
18	A	7	SER	0	0.014	-0.012	19.885	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	8	ASN	0	0.001	0.001	21.766	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	9	SER	0	-0.011	0.017	21.580	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	10	ALA	0	-0.011	0.012	23.959	0.006	0.006	0.000	0.000	0.000	0.000
22	A	11	VAL	0	0.019	0.004	24.841	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	12	LEU	0	-0.002	0.013	27.394	0.008	0.008	0.000	0.000	0.000	0.000
24	A	13	VAL	0	0.027	0.007	28.908	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	14	HIS	0	0.048	0.046	31.267	0.009	0.009	0.000	0.000	0.000	0.000
26	A	15	PHE	0	0.025	-0.014	33.099	0.002	0.002	0.000	0.000	0.000	0.000
27	A	16	THR	0	-0.077	-0.035	35.407	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	17	LEU	0	0.038	0.029	37.362	0.002	0.002	0.000	0.000	0.000	0.000
29	A	18	LYS	1	0.911	0.936	39.396	0.007	0.007	0.000	0.000	0.000	0.000
30	A	19	LEU	0	0.062	0.039	41.560	0.005	0.005	0.000	0.000	0.000	0.000
31	A	20	ASP	-1	-0.847	-0.927	43.749	0.032	0.032	0.000	0.000	0.000	0.000
32	A	21	ASP	-1	-0.933	-0.955	45.357	0.012	0.012	0.000	0.000	0.000	0.000
33	A	22	GLY	0	-0.046	-0.021	45.275	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	23	THR	0	-0.103	-0.052	46.273	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	24	THR	0	-0.051	-0.053	42.800	0.000	0.000	0.000	0.000	0.000	0.000
36	A	25	ALA	0	-0.009	0.008	43.162	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	26	GLU	-1	-0.877	-0.929	40.831	0.012	0.012	0.000	0.000	0.000	0.000
38	A	27	SER	0	-0.033	-0.025	39.918	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	28	THR	0	-0.008	-0.017	36.095	0.002	0.002	0.000	0.000	0.000	0.000
40	A	29	ARG	1	0.938	0.964	39.332	0.038	0.038	0.000	0.000	0.000	0.000
41	A	30	ASN	0	-0.012	0.008	41.691	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	31	ASN	0	0.023	-0.001	40.213	0.001	0.001	0.000	0.000	0.000	0.000
43	A	32	GLY	0	-0.013	0.008	42.895	0.000	0.000	0.000	0.000	0.000	0.000
44	A	33	LYS	1	0.861	0.928	39.152	0.011	0.011	0.000	0.000	0.000	0.000
45	A	34	PRO	0	-0.007	0.004	34.133	0.005	0.005	0.000	0.000	0.000	0.000
46	A	35	ALA	0	-0.019	0.000	34.745	0.004	0.004	0.000	0.000	0.000	0.000
47	A	36	LEU	0	0.019	0.005	30.282	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	37	PHE	0	0.005	-0.002	29.840	0.007	0.007	0.000	0.000	0.000	0.000
49	A	38	ARG	1	0.945	0.968	28.584	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	39	LEU	0	-0.013	0.002	24.069	0.003	0.003	0.000	0.000	0.000	0.000
51	A	40	GLY	0	0.019	0.006	26.352	0.001	0.001	0.000	0.000	0.000	0.000
52	A	41	ASP	-1	-0.897	-0.942	27.228	0.106	0.106	0.000	0.000	0.000	0.000
53	A	42	ALA	0	-0.046	-0.014	30.674	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	43	SER	0	-0.040	-0.032	32.569	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	44	LEU	0	-0.050	-0.018	29.444	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	45	SER	0	0.024	-0.003	32.615	0.009	0.009	0.000	0.000	0.000	0.000
57	A	46	GLU	-1	-0.868	-0.951	28.506	0.210	0.210	0.000	0.000	0.000	0.000
58	A	47	GLY	0	-0.005	0.003	29.163	0.007	0.007	0.000	0.000	0.000	0.000
59	A	48	LEU	0	-0.038	-0.021	29.800	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	49	GLU	-1	-0.796	-0.903	26.502	0.161	0.161	0.000	0.000	0.000	0.000
61	A	50	GLN	0	-0.035	-0.032	24.037	0.006	0.006	0.000	0.000	0.000	0.000
62	A	51	HIS	1	0.830	0.930	24.641	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	52	LEU	0	0.015	0.014	25.293	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	53	LEU	0	-0.027	-0.010	20.714	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	54	GLY	0	-0.028	-0.015	18.088	0.000	0.000	0.000	0.000	0.000	0.000
66	A	55	LEU	0	-0.040	-0.003	18.891	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	56	LYS	1	0.948	0.963	14.524	0.305	0.305	0.000	0.000	0.000	0.000
68	A	57	VAL	0	-0.006	-0.010	20.773	0.014	0.014	0.000	0.000	0.000	0.000
69	A	58	GLY	0	-0.020	0.000	23.203	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	59	ASP	-1	-0.879	-0.920	21.906	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	60	LYS	1	0.909	0.943	25.313	0.106	0.106	0.000	0.000	0.000	0.000
72	A	61	THR	0	-0.025	-0.010	27.158	0.000	0.000	0.000	0.000	0.000	0.000
73	A	62	THR	0	0.009	-0.016	29.161	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	63	PHE	0	-0.089	-0.041	30.212	0.006	0.006	0.000	0.000	0.000	0.000
75	A	64	SER	0	0.065	0.030	33.032	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	65	LEU	0	-0.111	-0.040	32.131	0.010	0.010	0.000	0.000	0.000	0.000
77	A	66	GLU	-1	-0.801	-0.886	36.058	0.059	0.059	0.000	0.000	0.000	0.000
78	A	67	PRO	0	0.052	0.010	38.053	0.007	0.007	0.000	0.000	0.000	0.000
79	A	68	ASP	-1	-0.945	-0.962	37.838	0.108	0.108	0.000	0.000	0.000	0.000
80	A	69	ALA	0	-0.057	-0.022	33.604	0.009	0.009	0.000	0.000	0.000	0.000
81	A	70	ALA	0	-0.011	0.006	34.473	0.000	0.000	0.000	0.000	0.000	0.000
82	A	71	PHE	0	0.021	0.002	37.047	0.004	0.004	0.000	0.000	0.000	0.000
83	A	72	GLY	0	0.014	0.025	39.883	0.000	0.000	0.000	0.000	0.000	0.000
84	A	73	VAL	0	0.007	-0.006	41.415	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	74	PRO	0	0.014	0.010	44.886	0.002	0.002	0.000	0.000	0.000	0.000
86	A	75	SER	0	0.019	-0.007	47.342	0.001	0.001	0.000	0.000	0.000	0.000
87	A	76	PRO	0	-0.010	-0.029	49.098	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	77	ASP	-1	-0.909	-0.942	49.738	0.073	0.073	0.000	0.000	0.000	0.000
89	A	78	LEU	0	-0.037	-0.015	46.601	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	79	ILE	0	-0.051	-0.007	51.167	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	80	GLN	0	-0.066	-0.033	52.127	0.000	0.000	0.000	0.000	0.000	0.000
92	A	81	TYR	0	-0.032	-0.018	56.758	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	82	PHE	0	0.044	0.038	56.056	0.001	0.001	0.000	0.000	0.000	0.000
94	A	83	SER	0	-0.079	-0.041	61.879	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	84	ARG	1	0.950	0.960	64.797	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	85	ARG	1	0.884	0.931	66.620	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	86	GLU	-1	-0.882	-0.936	61.353	0.035	0.035	0.000	0.000	0.000	0.000
98	A	87	PHE	0	0.014	-0.001	59.730	0.000	0.000	0.000	0.000	0.000	0.000
99	A	88	MET	0	-0.079	-0.036	63.925	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	89	ASP	-1	-0.950	-0.971	63.566	0.016	0.016	0.000	0.000	0.000	0.000
101	A	90	ALA	0	-0.029	-0.008	60.223	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	91	GLY	0	0.001	0.006	61.198	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	92	GLU	-1	-0.973	-1.002	63.500	0.015	0.015	0.000	0.000	0.000	0.000
104	A	93	PRO	0	-0.032	-0.015	62.324	0.000	0.000	0.000	0.000	0.000	0.000
105	A	94	GLU	-1	-0.922	-0.961	62.046	0.014	0.014	0.000	0.000	0.000	0.000
106	A	95	ILE	0	-0.040	-0.017	61.230	0.001	0.001	0.000	0.000	0.000	0.000
107	A	96	GLY	0	-0.010	-0.006	57.929	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	97	ALA	0	-0.009	0.002	56.866	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	98	ILE	0	0.011	0.000	51.013	0.003	0.003	0.000	0.000	0.000	0.000
110	A	99	MET	0	-0.048	-0.019	54.725	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	100	LEU	0	0.018	0.007	50.271	0.002	0.002	0.000	0.000	0.000	0.000
112	A	101	PHE	0	0.005	0.010	52.545	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	102	THR	0	-0.011	0.003	51.677	0.000	0.000	0.000	0.000	0.000	0.000
114	A	103	ALA	0	0.023	0.015	48.565	0.001	0.001	0.000	0.000	0.000	0.000
115	A	104	MET	0	-0.015	-0.018	50.004	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	105	ASP	-1	-0.906	-0.936	45.004	0.059	0.059	0.000	0.000	0.000	0.000
117	A	106	GLY	0	-0.033	-0.021	47.787	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	107	SER	0	-0.094	-0.055	45.261	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	108	GLU	-1	-0.918	-0.963	47.218	0.024	0.024	0.000	0.000	0.000	0.000
120	A	109	MET	0	-0.041	-0.025	46.152	0.002	0.002	0.000	0.000	0.000	0.000
121	A	110	PRO	0	-0.012	-0.011	47.475	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	111	GLY	0	0.046	0.019	50.321	0.004	0.004	0.000	0.000	0.000	0.000
123	A	112	VAL	0	-0.034	-0.012	52.262	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	113	ILE	0	-0.002	0.001	54.861	0.003	0.003	0.000	0.000	0.000	0.000
125	A	114	ARG	1	0.839	0.916	54.690	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	115	GLU	-1	-0.922	-0.973	59.272	0.029	0.029	0.000	0.000	0.000	0.000
127	A	116	ILE	0	0.002	0.020	63.000	0.001	0.001	0.000	0.000	0.000	0.000
128	A	117	ASN	0	-0.028	-0.017	65.827	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	118	GLY	0	0.032	0.017	68.839	0.001	0.001	0.000	0.000	0.000	0.000
130	A	119	ASP	-1	-0.863	-0.956	69.174	0.027	0.027	0.000	0.000	0.000	0.000
131	A	120	SER	0	-0.020	0.015	65.423	0.001	0.001	0.000	0.000	0.000	0.000
132	A	121	ILE	0	0.020	0.006	61.368	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	122	THR	0	-0.006	0.001	58.684	0.002	0.002	0.000	0.000	0.000	0.000
134	A	123	VAL	0	-0.005	0.002	54.889	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	124	ASP	-1	-0.817	-0.915	51.957	0.050	0.050	0.000	0.000	0.000	0.000
136	A	125	PHE	0	0.046	0.018	49.744	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	126	ASN	0	-0.068	-0.034	47.653	0.008	0.008	0.000	0.000	0.000	0.000
138	A	127	HIS	0	0.080	0.049	41.043	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	128	PRO	0	0.040	0.011	44.865	0.000	0.000	0.000	0.000	0.000	0.000
140	A	129	LEU	0	-0.035	-0.015	41.385	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	130	ALA	0	-0.007	-0.003	43.711	0.003	0.003	0.000	0.000	0.000	0.000
142	A	131	GLY	0	-0.076	-0.048	44.195	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	132	GLN	0	-0.037	-0.008	43.525	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	133	THR	0	-0.030	-0.037	39.880	0.005	0.005	0.000	0.000	0.000	0.000
145	A	134	VAL	0	-0.043	-0.004	37.293	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	135	HIS	0	-0.039	-0.024	37.251	0.010	0.010	0.000	0.000	0.000	0.000
147	A	136	PHE	0	0.039	0.011	33.526	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	137	ASP	-1	-0.859	-0.909	33.703	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	138	ILE	0	-0.006	-0.016	29.519	0.000	0.000	0.000	0.000	0.000	0.000
150	A	139	GLU	-1	-0.942	-0.983	29.289	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	140	VAL	0	-0.010	-0.002	24.051	0.008	0.008	0.000	0.000	0.000	0.000
152	A	141	LEU	0	-0.051	-0.027	27.062	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	142	GLU	-1	-0.893	-0.969	25.703	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	143	ILE	0	-0.040	-0.023	20.772	0.025	0.025	0.000	0.000	0.000	0.000
155	A	144	ASP	-1	-0.910	-0.960	22.346	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	145	PRO	0	-0.023	0.008	25.139	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	146	ALA	0	-0.017	-0.004	27.130	0.014	0.014	0.000	0.000	0.000	0.000
158	A	147	LEU	0	-0.033	-0.027	28.711	0.003	0.003	0.000	0.000	0.000	0.000
159	A	148	GLU	-1	-0.929	-0.963	31.917	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	149	ALA	0	-0.062	-0.027	34.344	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:HIS)