FMO DATABASE

FMODB ID: R46G8

Calculation Name: 1CBK-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 7,8-dihydro-7,7-dimethyl-6-hydroxypterin | sulfate ion

Ligand 3-letter code: ROI | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CBK

Chain ID: A

ChEMBL ID:

UniProt ID: P43777

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1658459.946674
FMO2-HF: Nuclear repulsion	1595089.730454
FMO2-HF: Total energy	-63370.21622
FMO2-MP2: Total energy	-63557.776308

3D Structure Molmil

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:1:MET)

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

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.
-206.554	-198.791	24.517	-14.939	-17.342	-0.163

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.880

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	3	THR	0	0.037	0.011	2.649	-1.784	1.059	1.832	-1.621	-3.054	-0.016
4	A	4	ALA	0	-0.008	-0.006	3.651	1.557	1.648	0.012	0.022	-0.126	0.000
62	A	62	GLU	-1	-0.893	-0.961	2.387	-36.127	-36.836	5.555	-1.206	-3.641	-0.003
63	A	63	THR	0	0.007	-0.018	2.614	1.495	2.713	0.475	-0.335	-1.357	-0.004
64	A	64	GLU	-1	-0.838	-0.925	1.798	-140.163	-135.965	16.635	-11.748	-9.086	-0.140
65	A	65	LEU	0	-0.034	0.008	3.724	5.745	5.867	0.008	-0.051	-0.078	0.000
5	A	5	TYR	0	0.021	0.009	7.227	0.784	0.784	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.008	0.004	10.501	0.179	0.179	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.015	13.464	0.490	0.490	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.029	0.017	16.022	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.010	0.001	19.604	0.427	0.427	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.030	-0.032	23.425	0.081	0.081	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.013	-0.009	26.676	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.003	0.001	30.146	0.402	0.402	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.023	-0.019	30.290	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.061	0.040	30.185	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.035	0.020	27.867	-0.277	-0.277	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.041	0.024	25.884	-0.397	-0.397	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.923	-0.962	25.104	-10.331	-10.331	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.020	-0.006	24.852	-0.744	-0.744	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.018	0.015	21.134	-0.538	-0.538	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.006	-0.011	20.424	-1.087	-1.087	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.055	-0.017	20.493	-0.505	-0.505	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.070	0.034	19.001	-0.562	-0.562	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.015	-0.009	15.725	-1.042	-1.042	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.949	0.984	15.467	12.189	12.189	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.025	0.023	16.011	-0.717	-0.717	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.019	-0.003	11.630	-1.047	-1.047	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.116	-0.071	11.534	-1.495	-1.495	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.051	-0.027	12.150	0.095	0.095	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.002	0.023	10.744	0.190	0.190	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.029	-0.003	10.015	-1.105	-1.105	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.042	-0.020	6.197	0.493	0.493	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.008	0.006	5.410	-7.765	-7.765	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.035	0.034	5.431	2.729	2.729	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.011	-0.004	7.111	-1.308	-1.308	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.053	-0.014	6.102	1.221	1.221	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.013	-0.009	9.349	1.636	1.636	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.010	-0.010	12.249	-0.976	-0.976	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.035	-0.008	15.030	0.271	0.271	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.023	-0.031	17.606	0.253	0.253	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.003	0.009	19.915	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.002	-0.032	21.332	0.661	0.661	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.859	0.922	25.455	8.635	8.635	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.001	-0.015	26.713	0.278	0.278	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.993	1.003	29.225	8.328	8.328	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.015	-0.003	30.730	-0.260	-0.260	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.012	0.022	27.769	0.225	0.225	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.014	-0.004	31.218	-0.203	-0.203	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.038	-0.005	34.045	0.178	0.178	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.018	-0.030	35.029	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.866	-0.906	38.331	-7.604	-7.604	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.020	-0.020	33.172	-0.190	-0.190	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.010	-0.004	33.929	0.059	0.059	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.800	-0.895	32.185	-8.793	-8.793	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.043	-0.023	27.034	-0.128	-0.128	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.029	-0.008	24.801	0.171	0.171	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.029	-0.024	22.276	0.183	0.183	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.029	0.018	18.766	0.282	0.282	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.000	-0.003	13.838	-0.213	-0.213	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.027	0.024	12.475	0.206	0.206	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.935	0.977	6.264	25.085	25.085	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.002	-0.009	6.883	0.536	0.536	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.011	0.013	7.056	-0.671	-0.671	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.077	0.025	8.797	2.167	2.167	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.014	0.001	11.073	1.180	1.180	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.963	0.988	10.994	24.425	24.425	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.021	0.023	8.877	0.469	0.469	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.010	0.006	11.562	1.193	1.193	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.848	-0.900	15.174	-16.965	-16.965	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.831	-0.917	13.171	-17.765	-17.765	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.003	0.010	13.080	0.807	0.807	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.070	0.026	16.424	0.872	0.872	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.762	0.871	17.269	17.002	17.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.013	0.008	15.539	0.757	0.757	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.889	-0.963	19.700	-12.949	-12.949	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.080	-0.053	22.318	1.135	1.135	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.886	-0.926	21.562	-13.565	-13.565	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.083	-0.045	22.335	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.010	0.002	24.974	0.411	0.411	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.777	0.873	24.169	12.425	12.425	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.007	-0.004	27.204	0.262	0.262	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.941	0.964	29.517	9.681	9.681	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.025	0.001	31.517	0.140	0.140	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.763	0.833	34.363	8.235	8.235	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.929	0.962	32.637	8.751	8.751	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.002	-0.015	29.089	0.213	0.213	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.036	0.035	32.657	0.047	0.047	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.732	-0.835	31.825	-8.754	-8.754	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.780	0.853	26.872	10.725	10.725	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.016	0.021	28.461	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.042	0.034	20.889	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.772	-0.838	22.612	-11.556	-11.556	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.027	-0.013	17.068	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.876	-0.927	17.839	-14.549	-14.549	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.021	-0.023	11.882	-0.570	-0.570	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.024	-0.009	13.623	0.575	0.575	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.011	-0.021	10.745	0.614	0.614	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.017	-0.021	6.621	-1.763	-1.763	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.034	0.021	6.694	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.040	-0.038	7.555	3.791	3.791	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.932	-0.961	8.594	-31.202	-31.202	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.039	-0.019	12.826	0.809	0.809	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.022	11.921	0.291	0.291	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.021	-0.009	16.605	0.935	0.935	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.032	-0.029	17.348	0.545	0.545	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.895	-0.953	21.509	-12.117	-12.117	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.768	0.862	18.126	16.507	16.507	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.029	-0.006	14.686	-0.564	-0.564	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.002	0.000	18.780	0.710	0.710	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.002	0.033	13.167	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.036	-0.007	15.463	-0.211	-0.211	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.045	0.022	17.114	0.495	0.495	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.030	0.002	19.664	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.870	-0.936	22.242	-10.916	-10.916	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.100	-0.058	19.941	0.267	0.267	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.054	0.014	17.530	0.240	0.240	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.027	-0.005	21.843	0.271	0.271	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.895	0.964	23.417	12.357	12.357	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.823	-0.921	23.492	-10.225	-10.225	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.005	-0.028	23.246	-0.318	-0.318	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.035	-0.009	18.422	-0.378	-0.378	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.020	0.012	18.848	-0.636	-0.636	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.001	0.007	19.817	-0.303	-0.303	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.037	-0.020	18.791	-0.165	-0.165	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.005	0.011	13.048	-0.572	-0.572	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.003	-0.007	15.634	-0.486	-0.486	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.794	-0.856	17.745	-12.582	-12.582	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.047	-0.024	12.524	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.034	-0.017	11.981	-1.233	-1.233	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.019	0.012	13.445	0.036	0.036	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.923	-0.966	13.648	-16.488	-16.488	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.026	-0.004	11.207	-0.331	-0.331	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.018	-0.010	13.974	1.079	1.079	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.001	0.003	13.817	-1.370	-1.370	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.045	0.013	13.293	0.674	0.674	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.038	-0.023	15.833	0.040	0.040	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.067	-0.035	18.309	1.079	1.079	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.030	0.030	19.683	0.149	0.149	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.053	0.025	18.546	-0.799	-0.799	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.002	0.003	16.863	0.722	0.722	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.014	-0.025	19.257	0.292	0.292	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.916	-0.954	22.088	-10.439	-10.439	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.025	-0.011	19.746	0.386	0.386	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.000	-0.003	22.253	0.323	0.323	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.922	0.974	24.164	10.372	10.372	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.044	-0.014	26.653	0.598	0.598	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.017	24.250	0.237	0.237	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.014	0.016	27.959	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.945	-0.967	29.443	-8.490	-8.490	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.020	-0.003	27.697	0.191	0.191	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.914	0.942	30.505	8.128	8.128	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.033	0.014	24.443	0.046	0.046	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.045	-0.019	29.625	0.048	0.048	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.883	0.951	23.385	11.128	11.128	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.055	-0.026	26.496	0.378	0.378	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.002	-0.022	26.522	-0.471	-0.471	0.000	0.000	0.000	0.000
160	A	160	PRO	-1	-0.885	-0.918	25.577	-10.454	-10.454	0.000	0.000	0.000	0.000

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